diff --git a/.gitattributes b/.gitattributes index 55cab133643a2a73e083373d2106533678d0edd5..3769265e152accde7f7156abd9d8a4428b9ebfbe 100644 --- a/.gitattributes +++ b/.gitattributes @@ -56,3 +56,120 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text # Video files - compressed *.mp4 filter=lfs diff=lfs merge=lfs -text *.webm filter=lfs diff=lfs merge=lfs -text +chunked/d4-dock_000.csv.gz filter=lfs diff=lfs merge=lfs -text +chunked/d4-dock_018.csv.gz filter=lfs diff=lfs merge=lfs -text +chunked/d4-dock_033.csv.gz filter=lfs diff=lfs merge=lfs -text +chunked/d4-dock_042.csv.gz filter=lfs diff=lfs merge=lfs -text +chunked/d4-dock_047.csv.gz filter=lfs diff=lfs merge=lfs -text +chunked/d4-dock_050.csv.gz filter=lfs diff=lfs merge=lfs -text +chunked/d4-dock_105.csv.gz filter=lfs diff=lfs merge=lfs -text +chunked/d4-dock_031.csv.gz filter=lfs diff=lfs merge=lfs -text +chunked/d4-dock_113.csv.gz filter=lfs diff=lfs merge=lfs -text +chunked/d4-dock_012.csv.gz filter=lfs diff=lfs 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7be5fc7f47d5db027d120b8024982df93db95b74..909378ab4c169dceb209230db577087e76ea9e68 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,192 @@ --- -license: mit +license: cc-by-4.0 +task_categories: +- text-classification +- zero-shot-classification +- text2text-generation +- translation +tags: +- chemistry +- SMILES +- docking +pretty_name: 'Ultra-large docking: D4 receptor 115M (Lyu J, Wang S, Balius T, Singh I, Nature 2019)' +size_categories: +- '100M [!NOTE] +> Lyu J, Wang S, Balius TE, Singh I, Levit A, Moroz YS, O'Meara MJ, Che T, Algaa E, Tolmachova K, Tolmachev AA, Shoichet BK, Roth BL, Irwin JJ. +Ultra-large library docking for discovering new chemotypes. Nature. 2019 Feb;566(7743):224-229. doi: [10.1038/s41586-019-0917-9](https://doi.org/10.1038/s41586-019-0917-9). +Epub 2019 Feb 6. PMID: [30728502](https://pubmed.ncbi.nlm.nih.gov/30728502/); PMCID: [PMC6383769](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6383769/). +> + +## Dataset Details + +The compounds are represented as SMILES strings, and are annotated with ZINC IDs, heavy atom count (HAC), and DOCKscore. For convenience we have added molecuar weight, +Crippen cLogP, and topological surface area as calculated by RDKit (using [schemist](https://github.com/scbirlab/schemist)). + + +### Dataset Description + + + +The authors of doi: [10.1038/s41586-019-0917-9](https://doi.org/10.1038/s41586-019-0917-9) carried out a massive dockign campaign to +see if increasing the numerb of compounds in virtual libraries would increase the number of docking hits that represent new active +chemical scaffolds that validate in the wet lab. + +They docked libraries of ~100 million molecules to AmpC, a $\beta$-lactamase, and the D$_4$ dopamine receptor. **This dataset contains the +compounds and DOCKscores for D$_4$**. We removed compounds with anomalous DOCKscores, and used [schemist](https://github.com/scbirlab/schemist) +to add molecuar weight, Crippen cLogP, and topological surface area. + + + + +- **License:** [cc-by-4.0](https://creativecommons.org/licenses/by/4.0/) + +### Dataset Sources + + + +- **Repository:** FigShare doi: [10.6084/m9.figshare.7359401.v3](https://doi.org/10.6084/m9.figshare.7359401.v3) +- **Paper:** doi: [10.1038/s41586-019-0917-9](https://doi.org/10.1038/s41586-019-0917-9) + + + + +### Direct Use + + + +- Chemical property prediction + + + + + + + + + + + + + + + + + +### Source Data + +Lyu J, Wang S, Balius TE, Singh I, Levit A, Moroz YS, O'Meara MJ, Che T, Algaa E, Tolmachova K, Tolmachev AA, Shoichet BK, Roth BL, Irwin JJ. +Ultra-large library docking for discovering new chemotypes. Nature. 2019 Feb;566(7743):224-229. doi: [10.1038/s41586-019-0917-9](https://doi.org/10.1038/s41586-019-0917-9). +Epub 2019 Feb 6. PMID: [30728502](https://pubmed.ncbi.nlm.nih.gov/30728502/); PMCID: [PMC6383769](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6383769/). + + + + + +#### Who are the source data producers? + +Jiankun Lyu†, Sheng Wang†, Trent E. Balius†, Isha Singh†, Anat Levit, Yurii S. Moroz, Matthew J. O’Meara, Tao Che, Enkhjargal Algaa, Kateryna Tolmachova, +Andrey A. Tolmachev, Brian K. Shoichet*, Bryan L. Roth*, and John J. Irwin* + +†These authors contributed equally. +*Corresponding authors. + +### Annotations + +We used [schemist](https://github.com/scbirlab/schemist) (which in turn uses RDKit) +to add molecuar weight, Crippen cLogP, and topological surface area. + + + + + + + + + + + + + + + + + + + + + + + + + + + +Users should be made aware of the risks, biases and limitations of the dataset. More information needed for further recommendations. + +## Citation + + + +**BibTeX:** + +``` +@article{10.1038/s41586-019-0917-9, +year = {2019}, +title = {{Ultra-large library docking for discovering new chemotypes}}, +author = {Lyu, Jiankun and Wang, Sheng and Balius, Trent E. and Singh, Isha and Levit, Anat and Moroz, Yurii S. and O’Meara, Matthew J. and Che, Tao and Algaa, Enkhjargal and Tolmachova, Kateryna and Tolmachev, Andrey A. and Shoichet, Brian K. and Roth, Bryan L. and Irwin, John J.}, +journal = {Nature}, +issn = {0028-0836}, +doi = {10.1038/s41586-019-0917-9}, +pmid = {30728502}, +pmcid = {PMC6383769}, +url = {https://www.ncbi.nlm.nih.gov/pubmed/30728502}, +abstract = {{Despite intense interest in expanding chemical space, libraries containing hundreds-of-millions to billions of diverse molecules have remained inaccessible. Here we investigate structure-based docking of 170 million make-on-demand compounds from 130 well-characterized reactions. The resulting library is diverse, representing over 10.7 million scaffolds that are otherwise unavailable. For each compound in the library, docking against AmpC β-lactamase (AmpC) and the D4 dopamine receptor were simulated. From the top-ranking molecules, 44 and 549 compounds were synthesized and tested for interactions with AmpC and the D4 dopamine receptor, respectively. We found a phenolate inhibitor of AmpC, which revealed a group of inhibitors without known precedent. This molecule was optimized to 77 nM, which places it among the most potent non-covalent AmpC inhibitors known. Crystal structures of this and other AmpC inhibitors confirmed the docking predictions. Against the D4 dopamine receptor, hit rates fell almost monotonically with docking score, and a hit-rate versus score curve predicted that the library contained 453,000 ligands for the D4 dopamine receptor. Of 81 new chemotypes discovered, 30 showed submicromolar activity, including a 180-pM subtype-selective agonist of the D4 dopamine receptor. Using a make-on-demand library that contains hundreds-of-millions of molecules, structure-based docking was used to identify compounds that, after synthesis and testing, are shown to interact with AmpC β-lactamase and the D4 dopamine receptor with high affinity.}}, +pages = {224--229}, +number = {7743}, +volume = {566}, +keywords = {} +} +``` + +**APA:** + +Lyu, J., Wang, S., Balius, T. E., Singh, I., Levit, A., Moroz, Y. S., O'Meara, M. J., Che, T., Algaa, E., Tolmachova, K., Tolmachev, A. A., Shoichet, B. K., +Roth, B. L., & Irwin, J. J. (2019). Ultra-large library docking for discovering new chemotypes. Nature, 566(7743), 224–229. +https://doi.org/10.1038/s41586-019-0917-9 + + + + + +## Dataset Card Authors [optional] + +@eachanjohnson + + \ No newline at end of file diff --git a/chunked/d4-dock_000.csv.gz b/chunked/d4-dock_000.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..1b96da147cf74b678b4a143294f2439c6c1d12a4 --- /dev/null +++ b/chunked/d4-dock_000.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1fbf7eece9634157d8c26fcf503749fc270219d7e3b41e816998d5eba3aba525 +size 36883772 diff --git a/chunked/d4-dock_000.log b/chunked/d4-dock_000.log new file mode 100644 index 0000000000000000000000000000000000000000..ebaf69cd9082555a8d0082fc9d2c7c84ea02d9c9 --- /dev/null +++ b/chunked/d4-dock_000.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.28s/it] 3it [00:03, 1.30s/it] 4it [00:05, 1.30s/it] 5it [00:06, 1.31s/it] 6it [00:07, 1.33s/it] 7it [00:09, 1.32s/it] 8it [00:10, 1.31s/it] 9it [00:11, 1.32s/it] 10it [00:13, 1.32s/it] 11it [00:14, 1.33s/it] 12it [00:15, 1.32s/it] 13it [00:17, 1.32s/it] 14it [00:18, 1.33s/it] 15it [00:19, 1.33s/it] 16it [00:21, 1.32s/it] 17it [00:22, 1.32s/it] 18it [00:23, 1.31s/it] 19it [00:25, 1.32s/it] 20it [00:26, 1.32s/it] 21it [00:27, 1.32s/it] 22it [00:29, 1.32s/it] 23it [00:30, 1.31s/it] 24it [00:31, 1.30s/it] 25it [00:32, 1.31s/it] 26it [00:34, 1.31s/it] 27it [00:35, 1.30s/it] 28it [00:36, 1.30s/it] 29it [00:38, 1.30s/it] 30it [00:39, 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1.35s/it] 947it [21:17, 1.34s/it] 948it [21:19, 1.35s/it] 949it [21:20, 1.35s/it] 950it [21:22, 1.35s/it] 951it [21:23, 1.34s/it] 952it [21:24, 1.32s/it] 953it [21:25, 1.33s/it] 954it [21:27, 1.35s/it] 955it [21:28, 1.36s/it] 956it [21:30, 1.35s/it] 957it [21:31, 1.35s/it] 958it [21:32, 1.36s/it] 959it [21:34, 1.37s/it] 960it [21:35, 1.37s/it] 961it [21:36, 1.39s/it] 962it [21:38, 1.38s/it] 963it [21:39, 1.39s/it] 964it [21:41, 1.39s/it] 965it [21:42, 1.39s/it] 966it [21:43, 1.39s/it] 967it [21:45, 1.38s/it] 968it [21:46, 1.38s/it] 969it [21:48, 1.38s/it] 970it [21:49, 1.38s/it] 971it [21:50, 1.38s/it] 972it [21:52, 1.38s/it] 973it [21:53, 1.38s/it] 974it [21:54, 1.38s/it] 975it [21:56, 1.38s/it] 976it [21:57, 1.36s/it] 977it [21:58, 1.34s/it] 978it [22:00, 1.33s/it] 979it [22:01, 1.32s/it] 980it [22:02, 1.32s/it] 981it [22:04, 1.32s/it] 982it [22:05, 1.33s/it] 983it [22:06, 1.35s/it] 984it [22:08, 1.34s/it] 985it [22:09, 1.34s/it] 986it [22:10, 1.35s/it] 987it [22:12, 1.34s/it] 988it [22:13, 1.34s/it] 989it [22:14, 1.34s/it] 990it [22:16, 1.35s/it] 991it [22:17, 1.36s/it] 992it [22:19, 1.36s/it] 993it [22:20, 1.36s/it] 994it [22:21, 1.35s/it] 995it [22:23, 1.33s/it] 996it [22:24, 1.33s/it] 997it [22:25, 1.33s/it] 998it [22:27, 1.33s/it] 999it [22:28, 1.33s/it] 1000it [22:29, 1.34s/it] 1000it [22:29, 1.35s/it] +Error counts: + id: 1 + smiles: 1 + scaffold: 1 + mwt: 1 + clogp: 1 + tpsa: 1 +⏰ Completed process in 0:22:30.151730 diff --git a/chunked/d4-dock_001.csv.gz b/chunked/d4-dock_001.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..9440e34ea409df1cf990dda24c9ec2107498b8b7 --- /dev/null +++ b/chunked/d4-dock_001.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fab050670785795466d8ed548e379366a477dab3ee415efd9e08c8b38fa24e23 +size 33259263 diff --git a/chunked/d4-dock_001.log b/chunked/d4-dock_001.log new file mode 100644 index 0000000000000000000000000000000000000000..48b53b1cd5e82a0251b647132e910a7f85601287 --- /dev/null +++ b/chunked/d4-dock_001.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.35s/it] 2it [00:02, 1.33s/it] 3it [00:04, 1.34s/it] 4it [00:05, 1.34s/it] 5it [00:06, 1.35s/it] 6it [00:08, 1.35s/it] 7it [00:09, 1.35s/it] 8it [00:10, 1.34s/it] 9it [00:12, 1.35s/it] 10it [00:13, 1.33s/it] 11it [00:14, 1.32s/it] 12it [00:16, 1.33s/it] 13it [00:17, 1.34s/it] 14it [00:18, 1.36s/it] 15it [00:20, 1.38s/it] 16it [00:21, 1.37s/it] 17it [00:22, 1.36s/it] 18it [00:24, 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1.31s/it] 977it [21:16, 1.29s/it] 978it [21:18, 1.29s/it] 979it [21:19, 1.30s/it] 980it [21:20, 1.27s/it] 981it [21:21, 1.25s/it] 982it [21:23, 1.28s/it] 983it [21:24, 1.29s/it] 984it [21:25, 1.28s/it] 985it [21:27, 1.29s/it] 986it [21:28, 1.27s/it] 987it [21:29, 1.27s/it] 988it [21:30, 1.27s/it] 989it [21:32, 1.28s/it] 990it [21:33, 1.29s/it] 991it [21:34, 1.30s/it] 992it [21:36, 1.29s/it] 993it [21:37, 1.29s/it] 994it [21:38, 1.31s/it] 995it [21:39, 1.29s/it] 996it [21:41, 1.25s/it] 997it [21:42, 1.23s/it] 998it [21:43, 1.24s/it] 999it [21:44, 1.23s/it] 1000it [21:46, 1.24s/it] 1000it [21:46, 1.31s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:46.451323 diff --git a/chunked/d4-dock_002.csv.gz b/chunked/d4-dock_002.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..3967f71c386e3e68db6268069ccc5b7ea6b67fdf --- /dev/null +++ b/chunked/d4-dock_002.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:663ac4ef0791b88ad1002f8deec97872b2e979f59e5487c4d4ee083ad9ff1a74 +size 31300140 diff --git a/chunked/d4-dock_002.log b/chunked/d4-dock_002.log new file mode 100644 index 0000000000000000000000000000000000000000..f566144e5f8c8641250894ba2ba74ff0f9c287f3 --- /dev/null +++ b/chunked/d4-dock_002.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.22s/it] 2it [00:02, 1.19s/it] 3it [00:03, 1.22s/it] 4it [00:04, 1.20s/it] 5it 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1.23s/it] 923it [19:53, 1.20s/it] 924it [19:54, 1.21s/it] 925it [19:55, 1.22s/it] 926it [19:56, 1.20s/it] 927it [19:57, 1.18s/it] 928it [19:59, 1.20s/it] 929it [20:00, 1.21s/it] 930it [20:01, 1.21s/it] 931it [20:02, 1.21s/it] 932it [20:03, 1.20s/it] 933it [20:05, 1.19s/it] 934it [20:06, 1.20s/it] 935it [20:07, 1.20s/it] 936it [20:08, 1.19s/it] 937it [20:09, 1.19s/it] 938it [20:11, 1.19s/it] 939it [20:12, 1.21s/it] 940it [20:13, 1.21s/it] 941it [20:14, 1.19s/it] 942it [20:15, 1.19s/it] 943it [20:17, 1.19s/it] 944it [20:18, 1.21s/it] 945it [20:19, 1.20s/it] 946it [20:20, 1.24s/it] 947it [20:22, 1.22s/it] 948it [20:23, 1.20s/it] 949it [20:24, 1.19s/it] 950it [20:25, 1.18s/it] 951it [20:26, 1.17s/it] 952it [20:27, 1.17s/it] 953it [20:28, 1.17s/it] 954it [20:30, 1.18s/it] 955it [20:31, 1.18s/it] 956it [20:32, 1.19s/it] 957it [20:33, 1.18s/it] 958it [20:34, 1.19s/it] 959it [20:36, 1.19s/it] 960it [20:37, 1.18s/it] 961it [20:38, 1.20s/it] 962it [20:39, 1.19s/it] 963it [20:40, 1.19s/it] 964it [20:42, 1.18s/it] 965it [20:43, 1.20s/it] 966it [20:44, 1.25s/it] 967it [20:45, 1.20s/it] 968it [20:46, 1.19s/it] 969it [20:48, 1.20s/it] 970it [20:49, 1.19s/it] 971it [20:50, 1.21s/it] 972it [20:51, 1.24s/it] 973it [20:53, 1.27s/it] 974it [20:54, 1.28s/it] 975it [20:55, 1.28s/it] 976it [20:57, 1.28s/it] 977it [20:58, 1.30s/it] 978it [20:59, 1.31s/it] 979it [21:00, 1.27s/it] 980it [21:02, 1.28s/it] 981it [21:03, 1.28s/it] 982it [21:04, 1.23s/it] 983it [21:05, 1.20s/it] 984it [21:06, 1.19s/it] 985it [21:08, 1.20s/it] 986it [21:09, 1.20s/it] 987it [21:10, 1.23s/it] 988it [21:11, 1.23s/it] 989it [21:13, 1.25s/it] 990it [21:14, 1.23s/it] 991it [21:15, 1.23s/it] 992it [21:16, 1.24s/it] 993it [21:18, 1.25s/it] 994it [21:19, 1.26s/it] 995it [21:20, 1.28s/it] 996it [21:22, 1.29s/it] 997it [21:23, 1.26s/it] 998it [21:24, 1.23s/it] 999it [21:25, 1.19s/it] 1000it [21:26, 1.18s/it] 1000it [21:26, 1.29s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:27.089338 diff --git a/chunked/d4-dock_003.csv.gz b/chunked/d4-dock_003.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..715ecc4212d292949f65842f645413dde6c805d3 --- /dev/null +++ b/chunked/d4-dock_003.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1deec28e48b6f0ce2b2b9a0f6ed6e886d59a47bab8090504120aa21f8b7bb9d7 +size 32727854 diff --git a/chunked/d4-dock_003.log b/chunked/d4-dock_003.log new file mode 100644 index 0000000000000000000000000000000000000000..2c3299522fc121c2a76484923c23080b6b2a9462 --- /dev/null +++ b/chunked/d4-dock_003.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.39s/it] 2it [00:02, 1.34s/it] 3it [00:03, 1.31s/it] 4it [00:05, 1.31s/it] 5it [00:06, 1.31s/it] 6it [00:07, 1.32s/it] 7it [00:09, 1.33s/it] 8it [00:10, 1.31s/it] 9it [00:11, 1.31s/it] 10it [00:13, 1.31s/it] 11it [00:14, 1.28s/it] 12it [00:15, 1.29s/it] 13it [00:16, 1.26s/it] 14it [00:18, 1.25s/it] 15it [00:19, 1.25s/it] 16it [00:20, 1.25s/it] 17it [00:21, 1.28s/it] 18it [00:23, 1.31s/it] 19it [00:24, 1.30s/it] 20it [00:25, 1.29s/it] 21it [00:27, 1.31s/it] 22it [00:28, 1.29s/it] 23it [00:29, 1.29s/it] 24it [00:31, 1.29s/it] 25it [00:32, 1.30s/it] 26it [00:33, 1.29s/it] 27it [00:34, 1.30s/it] 28it [00:36, 1.31s/it] 29it [00:37, 1.30s/it] 30it [00:38, 1.29s/it] 31it [00:40, 1.29s/it] 32it [00:41, 1.29s/it] 33it [00:42, 1.30s/it] 34it [00:44, 1.32s/it] 35it [00:45, 1.34s/it] 36it [00:46, 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1.33s/it] 994it [22:17, 1.34s/it] 995it [22:19, 1.34s/it] 996it [22:20, 1.35s/it] 997it [22:21, 1.35s/it] 998it [22:23, 1.34s/it] 999it [22:24, 1.33s/it] 1000it [22:25, 1.33s/it] 1000it [22:25, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:26.164630 diff --git a/chunked/d4-dock_004.csv.gz b/chunked/d4-dock_004.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..70543c2ecf4f479d987d6d7821e6871beacc0fe7 --- /dev/null +++ b/chunked/d4-dock_004.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:58292b20ef6d44ce27aee92a80e2384a775611b9dbf7c8a53566dc561c489666 +size 33145400 diff --git a/chunked/d4-dock_004.log b/chunked/d4-dock_004.log new file mode 100644 index 0000000000000000000000000000000000000000..beea4cacfee488bea25848de8ed13cb965f4fbb0 --- /dev/null +++ b/chunked/d4-dock_004.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.36s/it] 2it [00:02, 1.34s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.35s/it] 5it [00:06, 1.36s/it] 6it [00:08, 1.36s/it] 7it [00:09, 1.37s/it] 8it [00:10, 1.36s/it] 9it [00:12, 1.35s/it] 10it [00:13, 1.33s/it] 11it [00:14, 1.32s/it] 12it [00:16, 1.30s/it] 13it [00:17, 1.31s/it] 14it [00:18, 1.31s/it] 15it [00:19, 1.31s/it] 16it [00:21, 1.33s/it] 17it [00:22, 1.34s/it] 18it [00:24, 1.35s/it] 19it [00:25, 1.36s/it] 20it [00:26, 1.37s/it] 21it [00:28, 1.37s/it] 22it [00:29, 1.36s/it] 23it [00:30, 1.36s/it] 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[21:10, 1.24s/it] 941it [21:11, 1.26s/it] 942it [21:12, 1.29s/it] 943it [21:13, 1.27s/it] 944it [21:15, 1.24s/it] 945it [21:16, 1.21s/it] 946it [21:17, 1.18s/it] 947it [21:18, 1.16s/it] 948it [21:19, 1.24s/it] 949it [21:21, 1.30s/it] 950it [21:22, 1.30s/it] 951it [21:23, 1.28s/it] 952it [21:25, 1.25s/it] 953it [21:26, 1.26s/it] 954it [21:27, 1.23s/it] 955it [21:28, 1.24s/it] 956it [21:30, 1.24s/it] 957it [21:31, 1.24s/it] 958it [21:32, 1.25s/it] 959it [21:33, 1.29s/it] 960it [21:35, 1.28s/it] 961it [21:36, 1.27s/it] 962it [21:37, 1.27s/it] 963it [21:38, 1.27s/it] 964it [21:40, 1.30s/it] 965it [21:41, 1.33s/it] 966it [21:43, 1.35s/it] 967it [21:44, 1.38s/it] 968it [21:45, 1.39s/it] 969it [21:47, 1.40s/it] 970it [21:48, 1.40s/it] 971it [21:50, 1.37s/it] 972it [21:51, 1.35s/it] 973it [21:52, 1.34s/it] 974it [21:54, 1.36s/it] 975it [21:55, 1.36s/it] 976it [21:56, 1.37s/it] 977it [21:58, 1.36s/it] 978it [21:59, 1.35s/it] 979it [22:00, 1.35s/it] 980it [22:02, 1.36s/it] 981it [22:03, 1.38s/it] 982it [22:05, 1.38s/it] 983it [22:06, 1.38s/it] 984it [22:07, 1.39s/it] 985it [22:09, 1.39s/it] 986it [22:10, 1.38s/it] 987it [22:12, 1.39s/it] 988it [22:13, 1.40s/it] 989it [22:14, 1.41s/it] 990it [22:16, 1.39s/it] 991it [22:17, 1.38s/it] 992it [22:18, 1.38s/it] 993it [22:20, 1.37s/it] 994it [22:21, 1.37s/it] 995it [22:23, 1.37s/it] 996it [22:24, 1.37s/it] 997it [22:25, 1.37s/it] 998it [22:27, 1.35s/it] 999it [22:28, 1.36s/it] 1000it [22:29, 1.36s/it] 1000it [22:29, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:30.271494 diff --git a/chunked/d4-dock_005.csv.gz b/chunked/d4-dock_005.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..fdb40e517e2f3a71a6e70cef1b23b5678ac18878 --- /dev/null +++ b/chunked/d4-dock_005.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14d2024711a4b7e4f92c08a15f9e86bd071f44cdef5d967b919f46084bf2b99e +size 31891519 diff --git a/chunked/d4-dock_005.log b/chunked/d4-dock_005.log new file mode 100644 index 0000000000000000000000000000000000000000..f1965663ff732cb044dfecc39088c49f43eed572 --- /dev/null +++ b/chunked/d4-dock_005.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.38s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.38s/it] 6it [00:08, 1.37s/it] 7it [00:09, 1.37s/it] 8it [00:11, 1.38s/it] 9it [00:12, 1.38s/it] 10it [00:13, 1.38s/it] 11it [00:15, 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[18:04, 1.37s/it] 805it [18:06, 1.38s/it] 806it [18:07, 1.37s/it] 807it [18:08, 1.37s/it] 808it [18:10, 1.36s/it] 809it [18:11, 1.36s/it] 810it [18:12, 1.37s/it] 811it [18:14, 1.35s/it] 812it [18:15, 1.35s/it] 813it [18:16, 1.35s/it] 814it [18:18, 1.36s/it] 815it [18:19, 1.37s/it] 816it [18:21, 1.36s/it] 817it [18:22, 1.35s/it] 818it [18:23, 1.36s/it] 819it [18:25, 1.38s/it] 820it [18:26, 1.38s/it] 821it [18:27, 1.38s/it] 822it [18:29, 1.37s/it] 823it [18:30, 1.38s/it] 824it [18:32, 1.39s/it] 825it [18:33, 1.38s/it] 826it [18:34, 1.36s/it] 827it [18:36, 1.37s/it] 828it [18:37, 1.37s/it] 829it [18:38, 1.36s/it] 830it [18:40, 1.36s/it] 831it [18:41, 1.36s/it] 832it [18:42, 1.35s/it] 833it [18:44, 1.35s/it] 834it [18:45, 1.34s/it] 835it [18:46, 1.34s/it] 836it [18:48, 1.34s/it] 837it [18:49, 1.33s/it] 838it [18:50, 1.32s/it] 839it [18:52, 1.34s/it] 840it [18:53, 1.34s/it] 841it [18:54, 1.34s/it] 842it [18:56, 1.33s/it] 843it [18:57, 1.32s/it] 844it [18:58, 1.31s/it] 845it [19:00, 1.30s/it] 846it [19:01, 1.32s/it] 847it [19:02, 1.32s/it] 848it [19:04, 1.34s/it] 849it [19:05, 1.34s/it] 850it [19:06, 1.34s/it] 851it [19:08, 1.35s/it] 852it [19:09, 1.35s/it] 853it [19:10, 1.35s/it] 854it [19:12, 1.32s/it] 855it [19:13, 1.33s/it] 856it [19:14, 1.34s/it] 857it [19:16, 1.33s/it] 858it [19:17, 1.34s/it] 859it [19:18, 1.35s/it] 860it [19:20, 1.36s/it] 861it [19:21, 1.36s/it] 862it [19:23, 1.36s/it] 863it [19:24, 1.36s/it] 864it [19:25, 1.36s/it] 865it [19:27, 1.36s/it] 866it [19:28, 1.37s/it] 867it [19:29, 1.38s/it] 868it [19:31, 1.40s/it] 869it [19:32, 1.40s/it] 870it [19:34, 1.39s/it] 871it [19:35, 1.39s/it] 872it [19:36, 1.40s/it] 873it [19:38, 1.40s/it] 874it [19:39, 1.39s/it] 875it [19:41, 1.39s/it] 876it [19:42, 1.38s/it] 877it [19:43, 1.37s/it] 878it [19:45, 1.35s/it] 879it [19:46, 1.35s/it] 880it [19:47, 1.36s/it] 881it [19:49, 1.36s/it] 882it [19:50, 1.35s/it] 883it [19:51, 1.33s/it] 884it [19:53, 1.31s/it] 885it [19:54, 1.30s/it] 886it [19:55, 1.29s/it] 887it [19:56, 1.30s/it] 888it [19:58, 1.31s/it] 889it [19:59, 1.33s/it] 890it [20:00, 1.34s/it] 891it [20:02, 1.35s/it] 892it [20:03, 1.36s/it] 893it [20:05, 1.37s/it] 894it [20:06, 1.38s/it] 895it [20:07, 1.36s/it] 896it [20:09, 1.36s/it] 897it [20:10, 1.34s/it] 898it [20:11, 1.33s/it] 899it [20:13, 1.32s/it] 900it [20:14, 1.33s/it] 901it [20:15, 1.33s/it] 902it [20:17, 1.33s/it] 903it [20:18, 1.34s/it] 904it [20:19, 1.32s/it] 905it [20:21, 1.31s/it] 906it [20:22, 1.31s/it] 907it [20:23, 1.32s/it] 908it [20:25, 1.33s/it] 909it [20:26, 1.33s/it] 910it [20:27, 1.31s/it] 911it [20:29, 1.32s/it] 912it [20:30, 1.32s/it] 913it [20:31, 1.32s/it] 914it [20:32, 1.31s/it] 915it [20:34, 1.31s/it] 916it [20:35, 1.31s/it] 917it [20:36, 1.32s/it] 918it [20:38, 1.33s/it] 919it [20:39, 1.33s/it] 920it [20:40, 1.33s/it] 921it [20:42, 1.33s/it] 922it [20:43, 1.33s/it] 923it [20:44, 1.34s/it] 924it [20:46, 1.36s/it] 925it [20:47, 1.37s/it] 926it [20:49, 1.37s/it] 927it [20:50, 1.36s/it] 928it [20:51, 1.36s/it] 929it [20:53, 1.37s/it] 930it [20:54, 1.37s/it] 931it [20:55, 1.37s/it] 932it [20:57, 1.38s/it] 933it [20:58, 1.36s/it] 934it [20:59, 1.34s/it] 935it [21:01, 1.34s/it] 936it [21:02, 1.36s/it] 937it [21:04, 1.36s/it] 938it [21:05, 1.35s/it] 939it [21:06, 1.33s/it] 940it [21:08, 1.35s/it] 941it [21:09, 1.35s/it] 942it [21:10, 1.34s/it] 943it [21:12, 1.34s/it] 944it [21:13, 1.34s/it] 945it [21:14, 1.32s/it] 946it [21:16, 1.34s/it] 947it [21:17, 1.32s/it] 948it [21:18, 1.32s/it] 949it [21:19, 1.33s/it] 950it [21:21, 1.33s/it] 951it [21:22, 1.35s/it] 952it [21:24, 1.35s/it] 953it [21:25, 1.35s/it] 954it [21:26, 1.35s/it] 955it [21:28, 1.34s/it] 956it [21:29, 1.35s/it] 957it [21:30, 1.36s/it] 958it [21:32, 1.34s/it] 959it [21:33, 1.33s/it] 960it [21:34, 1.35s/it] 961it [21:36, 1.35s/it] 962it [21:37, 1.35s/it] 963it [21:38, 1.34s/it] 964it [21:40, 1.36s/it] 965it [21:41, 1.37s/it] 966it [21:42, 1.36s/it] 967it [21:44, 1.36s/it] 968it [21:45, 1.37s/it] 969it [21:47, 1.39s/it] 970it [21:48, 1.38s/it] 971it [21:49, 1.38s/it] 972it [21:51, 1.37s/it] 973it [21:52, 1.37s/it] 974it [21:53, 1.37s/it] 975it [21:55, 1.37s/it] 976it [21:56, 1.36s/it] 977it [21:58, 1.36s/it] 978it [21:59, 1.35s/it] 979it [22:00, 1.34s/it] 980it [22:02, 1.34s/it] 981it [22:03, 1.34s/it] 982it [22:04, 1.34s/it] 983it [22:06, 1.35s/it] 984it [22:07, 1.34s/it] 985it [22:08, 1.34s/it] 986it [22:10, 1.34s/it] 987it [22:11, 1.35s/it] 988it [22:12, 1.33s/it] 989it [22:14, 1.32s/it] 990it [22:15, 1.30s/it] 991it [22:16, 1.31s/it] 992it [22:17, 1.32s/it] 993it [22:19, 1.33s/it] 994it [22:20, 1.33s/it] 995it [22:21, 1.33s/it] 996it [22:23, 1.32s/it] 997it [22:24, 1.31s/it] 998it [22:25, 1.30s/it] 999it [22:27, 1.30s/it] 1000it [22:28, 1.31s/it] 1000it [22:28, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:28.916154 diff --git a/chunked/d4-dock_006.csv.gz b/chunked/d4-dock_006.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..5a27e573971d0bb2c084ed7c77c9b3824f64c96d --- /dev/null +++ b/chunked/d4-dock_006.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:936bc25e6f0ff8c2756dd1dac712a4bb7efd70f891cde846cb3e591c2a224b20 +size 31855147 diff --git a/chunked/d4-dock_006.log b/chunked/d4-dock_006.log new file mode 100644 index 0000000000000000000000000000000000000000..6fd6116d6d028efcd4b36c4b2681835a52278b4a --- /dev/null +++ b/chunked/d4-dock_006.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.23s/it] 2it [00:02, 1.30s/it] 3it [00:03, 1.31s/it] 4it [00:05, 1.33s/it] 5it [00:06, 1.32s/it] 6it [00:07, 1.33s/it] 7it [00:09, 1.33s/it] 8it [00:10, 1.34s/it] 9it [00:11, 1.35s/it] 10it [00:13, 1.34s/it] 11it [00:14, 1.35s/it] 12it [00:16, 1.36s/it] 13it [00:17, 1.36s/it] 14it [00:18, 1.36s/it] 15it [00:20, 1.36s/it] 16it [00:21, 1.36s/it] 17it [00:22, 1.37s/it] 18it [00:24, 1.37s/it] 19it [00:25, 1.36s/it] 20it [00:26, 1.36s/it] 21it [00:28, 1.36s/it] 22it [00:29, 1.36s/it] 23it [00:30, 1.34s/it] 24it [00:32, 1.32s/it] 25it [00:33, 1.32s/it] 26it [00:34, 1.34s/it] 27it [00:36, 1.34s/it] 28it [00:37, 1.34s/it] 29it [00:38, 1.34s/it] 30it [00:40, 1.33s/it] 31it [00:41, 1.32s/it] 32it [00:42, 1.33s/it] 33it [00:44, 1.32s/it] 34it [00:45, 1.31s/it] 35it [00:46, 1.29s/it] 36it [00:48, 1.29s/it] 37it [00:49, 1.28s/it] 38it [00:50, 1.29s/it] 39it [00:51, 1.30s/it] 40it [00:53, 1.31s/it] 41it [00:54, 1.31s/it] 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1.12s/it] 999it [21:54, 1.12s/it] 1000it [21:55, 1.15s/it] 1000it [21:55, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:55.902736 diff --git a/chunked/d4-dock_007.csv.gz b/chunked/d4-dock_007.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..91ba6b5887665702e7135c0722107d7cb5a4f2df --- /dev/null +++ b/chunked/d4-dock_007.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:804c5b2b541826b4cbb4dd584eb08c04bf59cbb7f2abbc8207e71ade09868618 +size 31167980 diff --git a/chunked/d4-dock_007.log b/chunked/d4-dock_007.log new file mode 100644 index 0000000000000000000000000000000000000000..aa22be0abf81a7687d073e995686591704a534bf --- /dev/null +++ b/chunked/d4-dock_007.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.22s/it] 2it [00:02, 1.22s/it] 3it [00:03, 1.25s/it] 4it [00:04, 1.25s/it] 5it [00:06, 1.26s/it] 6it [00:07, 1.26s/it] 7it [00:08, 1.22s/it] 8it [00:09, 1.25s/it] 9it [00:11, 1.23s/it] 10it [00:12, 1.23s/it] 11it [00:13, 1.26s/it] 12it [00:14, 1.22s/it] 13it [00:16, 1.22s/it] 14it [00:17, 1.25s/it] 15it [00:18, 1.27s/it] 16it [00:19, 1.27s/it] 17it [00:21, 1.28s/it] 18it [00:22, 1.28s/it] 19it [00:23, 1.29s/it] 20it [00:25, 1.30s/it] 21it [00:26, 1.31s/it] 22it [00:27, 1.32s/it] 23it [00:29, 1.31s/it] 24it [00:30, 1.31s/it] 25it [00:31, 1.32s/it] 26it [00:33, 1.32s/it] 27it [00:34, 1.31s/it] 28it [00:35, 1.30s/it] 29it 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[20:14, 1.30s/it] 946it [20:15, 1.30s/it] 947it [20:16, 1.30s/it] 948it [20:18, 1.29s/it] 949it [20:19, 1.28s/it] 950it [20:20, 1.29s/it] 951it [20:21, 1.29s/it] 952it [20:23, 1.29s/it] 953it [20:24, 1.30s/it] 954it [20:25, 1.30s/it] 955it [20:27, 1.30s/it] 956it [20:28, 1.30s/it] 957it [20:29, 1.30s/it] 958it [20:31, 1.31s/it] 959it [20:32, 1.31s/it] 960it [20:33, 1.31s/it] 961it [20:35, 1.31s/it] 962it [20:36, 1.30s/it] 963it [20:37, 1.31s/it] 964it [20:38, 1.31s/it] 965it [20:40, 1.34s/it] 966it [20:41, 1.37s/it] 967it [20:43, 1.34s/it] 968it [20:44, 1.36s/it] 969it [20:45, 1.37s/it] 970it [20:47, 1.38s/it] 971it [20:48, 1.38s/it] 972it [20:50, 1.39s/it] 973it [20:51, 1.39s/it] 974it [20:52, 1.39s/it] 975it [20:54, 1.39s/it] 976it [20:55, 1.37s/it] 977it [20:56, 1.30s/it] 978it [20:57, 1.22s/it] 979it [20:58, 1.17s/it] 980it [20:59, 1.17s/it] 981it [21:01, 1.20s/it] 982it [21:02, 1.23s/it] 983it [21:03, 1.25s/it] 984it [21:05, 1.26s/it] 985it [21:06, 1.28s/it] 986it [21:07, 1.29s/it] 987it [21:09, 1.31s/it] 988it [21:10, 1.31s/it] 989it [21:11, 1.31s/it] 990it [21:13, 1.31s/it] 991it [21:14, 1.29s/it] 992it [21:15, 1.29s/it] 993it [21:16, 1.29s/it] 994it [21:18, 1.27s/it] 995it [21:19, 1.28s/it] 996it [21:20, 1.28s/it] 997it [21:21, 1.29s/it] 998it [21:23, 1.29s/it] 999it [21:24, 1.29s/it] 1000it [21:25, 1.29s/it] 1000it [21:25, 1.29s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:26.395170 diff --git a/chunked/d4-dock_008.csv.gz b/chunked/d4-dock_008.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..b0a38ce12d93bcaf40b4cf41afebd6faf69d9b39 --- /dev/null +++ b/chunked/d4-dock_008.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:88e2aeef148dab969863c714f7cef9ce1324b5980f06b65aef010734f2e4caed +size 32270484 diff --git a/chunked/d4-dock_008.log b/chunked/d4-dock_008.log new file mode 100644 index 0000000000000000000000000000000000000000..a29875831d65af6393fadcc571e4d3125f8e8834 --- /dev/null +++ b/chunked/d4-dock_008.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.39s/it] 2it [00:02, 1.36s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.36s/it] 5it [00:06, 1.35s/it] 6it [00:08, 1.37s/it] 7it [00:09, 1.37s/it] 8it [00:10, 1.38s/it] 9it [00:12, 1.38s/it] 10it [00:13, 1.36s/it] 11it [00:14, 1.35s/it] 12it [00:16, 1.36s/it] 13it [00:17, 1.36s/it] 14it [00:18, 1.31s/it] 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[22:00, 1.36s/it] 974it [22:01, 1.36s/it] 975it [22:02, 1.35s/it] 976it [22:04, 1.35s/it] 977it [22:05, 1.35s/it] 978it [22:06, 1.33s/it] 979it [22:08, 1.35s/it] 980it [22:09, 1.37s/it] 981it [22:11, 1.39s/it] 982it [22:12, 1.38s/it] 983it [22:13, 1.37s/it] 984it [22:15, 1.36s/it] 985it [22:16, 1.36s/it] 986it [22:17, 1.37s/it] 987it [22:19, 1.37s/it] 988it [22:20, 1.38s/it] 989it [22:21, 1.37s/it] 990it [22:23, 1.37s/it] 991it [22:24, 1.36s/it] 992it [22:25, 1.34s/it] 993it [22:27, 1.33s/it] 994it [22:28, 1.32s/it] 995it [22:29, 1.32s/it] 996it [22:31, 1.32s/it] 997it [22:32, 1.33s/it] 998it [22:33, 1.35s/it] 999it [22:35, 1.38s/it] 1000it [22:36, 1.37s/it] 1000it [22:36, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:37.260826 diff --git a/chunked/d4-dock_009.csv.gz b/chunked/d4-dock_009.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..c2e2d6dde449f040ff6a3e5b8cb5a7227a5d5ecc --- /dev/null +++ b/chunked/d4-dock_009.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe0a07b43939bbabd21b151040c967e34402b33792b07f864d13ed39e0768638 +size 32043424 diff --git a/chunked/d4-dock_009.log b/chunked/d4-dock_009.log new file mode 100644 index 0000000000000000000000000000000000000000..b0f48daf026c4bb8ec71c3c972b14d22208dcfc7 --- /dev/null +++ b/chunked/d4-dock_009.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.44s/it] 2it 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[21:51, 1.39s/it] 962it [21:52, 1.39s/it] 963it [21:54, 1.39s/it] 964it [21:55, 1.39s/it] 965it [21:57, 1.38s/it] 966it [21:58, 1.38s/it] 967it [21:59, 1.38s/it] 968it [22:01, 1.38s/it] 969it [22:02, 1.39s/it] 970it [22:04, 1.38s/it] 971it [22:05, 1.39s/it] 972it [22:06, 1.39s/it] 973it [22:08, 1.39s/it] 974it [22:09, 1.39s/it] 975it [22:10, 1.38s/it] 976it [22:12, 1.39s/it] 977it [22:13, 1.39s/it] 978it [22:15, 1.38s/it] 979it [22:16, 1.39s/it] 980it [22:17, 1.39s/it] 981it [22:19, 1.39s/it] 982it [22:20, 1.39s/it] 983it [22:22, 1.39s/it] 984it [22:23, 1.39s/it] 985it [22:24, 1.40s/it] 986it [22:26, 1.39s/it] 987it [22:27, 1.39s/it] 988it [22:29, 1.38s/it] 989it [22:30, 1.38s/it] 990it [22:31, 1.38s/it] 991it [22:33, 1.38s/it] 992it [22:34, 1.38s/it] 993it [22:35, 1.38s/it] 994it [22:37, 1.37s/it] 995it [22:38, 1.37s/it] 996it [22:40, 1.38s/it] 997it [22:41, 1.38s/it] 998it [22:42, 1.38s/it] 999it [22:44, 1.38s/it] 1000it [22:45, 1.38s/it] 1000it [22:45, 1.37s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:46.049916 diff --git a/chunked/d4-dock_010.csv.gz b/chunked/d4-dock_010.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..14356e70abe347fd236ecdb85dd10cddc4d82c00 --- /dev/null +++ b/chunked/d4-dock_010.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c4e18b29f195255185264bd1b1c34935d3af9f5b40cba6ec3281d78bc92bed44 +size 37493619 diff --git a/chunked/d4-dock_010.log b/chunked/d4-dock_010.log new file mode 100644 index 0000000000000000000000000000000000000000..480454f0cd1ee76ba50733e87abf8674f12cd95e --- /dev/null +++ b/chunked/d4-dock_010.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:02, 1.39s/it] 3it [00:04, 1.39s/it] 4it [00:05, 1.38s/it] 5it [00:06, 1.38s/it] 6it [00:08, 1.38s/it] 7it [00:09, 1.38s/it] 8it [00:11, 1.38s/it] 9it [00:12, 1.38s/it] 10it [00:13, 1.38s/it] 11it [00:15, 1.38s/it] 12it [00:16, 1.38s/it] 13it [00:17, 1.38s/it] 14it [00:19, 1.38s/it] 15it [00:20, 1.38s/it] 16it [00:22, 1.38s/it] 17it [00:23, 1.38s/it] 18it [00:24, 1.38s/it] 19it [00:26, 1.37s/it] 20it [00:27, 1.37s/it] 21it [00:28, 1.36s/it] 22it [00:30, 1.37s/it] 23it [00:31, 1.37s/it] 24it [00:33, 1.37s/it] 25it [00:34, 1.36s/it] 26it [00:35, 1.36s/it] 27it [00:37, 1.36s/it] 28it [00:38, 1.36s/it] 29it [00:39, 1.36s/it] 30it [00:41, 1.36s/it] 31it [00:42, 1.36s/it] 32it [00:43, 1.36s/it] 33it 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1.34s/it] 991it [22:21, 1.34s/it] 992it [22:23, 1.34s/it] 993it [22:24, 1.34s/it] 994it [22:25, 1.34s/it] 995it [22:27, 1.35s/it] 996it [22:28, 1.34s/it] 997it [22:29, 1.33s/it] 998it [22:31, 1.33s/it] 999it [22:32, 1.33s/it] 1000it [22:33, 1.33s/it] 1000it [22:33, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:34.399038 diff --git a/chunked/d4-dock_011.csv.gz b/chunked/d4-dock_011.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..dbf37bcb7da74edc5f6da1a35ee272cd3e5c148b --- /dev/null +++ b/chunked/d4-dock_011.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad7c7208153e863ed0a0660248c9754da4f534fa9381eaba41f3f14929067dcc +size 37019065 diff --git a/chunked/d4-dock_011.log b/chunked/d4-dock_011.log new file mode 100644 index 0000000000000000000000000000000000000000..a73e364951704b1cc8af4c94a6069c7ecba4ded8 --- /dev/null +++ b/chunked/d4-dock_011.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.35s/it] 5it [00:06, 1.35s/it] 6it [00:08, 1.35s/it] 7it [00:09, 1.35s/it] 8it [00:10, 1.35s/it] 9it [00:12, 1.35s/it] 10it [00:13, 1.35s/it] 11it [00:14, 1.35s/it] 12it [00:16, 1.35s/it] 13it [00:17, 1.35s/it] 14it [00:18, 1.35s/it] 15it [00:20, 1.35s/it] 16it [00:21, 1.35s/it] 17it [00:22, 1.35s/it] 18it [00:24, 1.35s/it] 19it [00:25, 1.35s/it] 20it [00:26, 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[21:11, 1.35s/it] 938it [21:12, 1.35s/it] 939it [21:14, 1.35s/it] 940it [21:15, 1.35s/it] 941it [21:16, 1.35s/it] 942it [21:18, 1.36s/it] 943it [21:19, 1.36s/it] 944it [21:20, 1.35s/it] 945it [21:22, 1.35s/it] 946it [21:23, 1.35s/it] 947it [21:24, 1.35s/it] 948it [21:26, 1.35s/it] 949it [21:27, 1.35s/it] 950it [21:28, 1.35s/it] 951it [21:30, 1.36s/it] 952it [21:31, 1.36s/it] 953it [21:32, 1.36s/it] 954it [21:34, 1.36s/it] 955it [21:35, 1.36s/it] 956it [21:37, 1.36s/it] 957it [21:38, 1.36s/it] 958it [21:39, 1.37s/it] 959it [21:41, 1.37s/it] 960it [21:42, 1.37s/it] 961it [21:43, 1.37s/it] 962it [21:45, 1.37s/it] 963it [21:46, 1.37s/it] 964it [21:48, 1.37s/it] 965it [21:49, 1.37s/it] 966it [21:50, 1.37s/it] 967it [21:52, 1.37s/it] 968it [21:53, 1.36s/it] 969it [21:54, 1.36s/it] 970it [21:56, 1.36s/it] 971it [21:57, 1.36s/it] 972it [21:58, 1.36s/it] 973it [22:00, 1.36s/it] 974it [22:01, 1.36s/it] 975it [22:03, 1.36s/it] 976it [22:04, 1.37s/it] 977it [22:05, 1.36s/it] 978it [22:07, 1.36s/it] 979it [22:08, 1.35s/it] 980it [22:09, 1.35s/it] 981it [22:11, 1.35s/it] 982it [22:12, 1.35s/it] 983it [22:13, 1.35s/it] 984it [22:15, 1.36s/it] 985it [22:16, 1.37s/it] 986it [22:17, 1.37s/it] 987it [22:19, 1.37s/it] 988it [22:20, 1.37s/it] 989it [22:22, 1.37s/it] 990it [22:23, 1.36s/it] 991it [22:24, 1.36s/it] 992it [22:26, 1.36s/it] 993it [22:27, 1.36s/it] 994it [22:28, 1.36s/it] 995it [22:30, 1.36s/it] 996it [22:31, 1.36s/it] 997it [22:32, 1.36s/it] 998it [22:34, 1.36s/it] 999it [22:35, 1.36s/it] 1000it [22:37, 1.36s/it] 1000it [22:37, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:37.508337 diff --git a/chunked/d4-dock_012.csv.gz b/chunked/d4-dock_012.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..9b86d8cc6599227f682099b6e94d823a338b43e7 --- /dev/null +++ b/chunked/d4-dock_012.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0724f18747bec61e6e324cbcd22c15703dcae8e67d32b58a27c69397efc4d985 +size 35115068 diff --git a/chunked/d4-dock_012.log b/chunked/d4-dock_012.log new file mode 100644 index 0000000000000000000000000000000000000000..ef6515f42799209e3ee098830c8d858b6908208e --- /dev/null +++ b/chunked/d4-dock_012.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.38s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.36s/it] 5it [00:06, 1.35s/it] 6it [00:08, 1.35s/it] 7it 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[20:49, 1.35s/it] 925it [20:51, 1.35s/it] 926it [20:52, 1.35s/it] 927it [20:53, 1.35s/it] 928it [20:55, 1.36s/it] 929it [20:56, 1.36s/it] 930it [20:58, 1.35s/it] 931it [20:59, 1.36s/it] 932it [21:00, 1.35s/it] 933it [21:02, 1.35s/it] 934it [21:03, 1.35s/it] 935it [21:04, 1.35s/it] 936it [21:06, 1.34s/it] 937it [21:07, 1.33s/it] 938it [21:08, 1.34s/it] 939it [21:10, 1.34s/it] 940it [21:11, 1.34s/it] 941it [21:12, 1.35s/it] 942it [21:14, 1.35s/it] 943it [21:15, 1.35s/it] 944it [21:16, 1.35s/it] 945it [21:18, 1.35s/it] 946it [21:19, 1.35s/it] 947it [21:20, 1.35s/it] 948it [21:22, 1.34s/it] 949it [21:23, 1.34s/it] 950it [21:24, 1.35s/it] 951it [21:26, 1.35s/it] 952it [21:27, 1.35s/it] 953it [21:29, 1.35s/it] 954it [21:30, 1.35s/it] 955it [21:31, 1.35s/it] 956it [21:33, 1.35s/it] 957it [21:34, 1.34s/it] 958it [21:35, 1.34s/it] 959it [21:37, 1.35s/it] 960it [21:38, 1.35s/it] 961it [21:39, 1.34s/it] 962it [21:41, 1.35s/it] 963it [21:42, 1.35s/it] 964it [21:43, 1.35s/it] 965it [21:45, 1.35s/it] 966it [21:46, 1.35s/it] 967it [21:47, 1.35s/it] 968it [21:49, 1.35s/it] 969it [21:50, 1.34s/it] 970it [21:51, 1.34s/it] 971it [21:53, 1.35s/it] 972it [21:54, 1.34s/it] 973it [21:55, 1.34s/it] 974it [21:57, 1.34s/it] 975it [21:58, 1.34s/it] 976it [21:59, 1.33s/it] 977it [22:01, 1.33s/it] 978it [22:02, 1.33s/it] 979it [22:03, 1.33s/it] 980it [22:05, 1.33s/it] 981it [22:06, 1.32s/it] 982it [22:07, 1.33s/it] 983it [22:09, 1.32s/it] 984it [22:10, 1.32s/it] 985it [22:11, 1.32s/it] 986it [22:13, 1.32s/it] 987it [22:14, 1.32s/it] 988it [22:15, 1.32s/it] 989it [22:17, 1.32s/it] 990it [22:18, 1.32s/it] 991it [22:19, 1.33s/it] 992it [22:21, 1.32s/it] 993it [22:22, 1.33s/it] 994it [22:23, 1.33s/it] 995it [22:25, 1.32s/it] 996it [22:26, 1.33s/it] 997it [22:27, 1.32s/it] 998it [22:29, 1.32s/it] 999it [22:30, 1.32s/it] 1000it [22:31, 1.33s/it] 1000it [22:31, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:32.197440 diff --git a/chunked/d4-dock_013.csv.gz b/chunked/d4-dock_013.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..984fa3b2c6ab04ff29aafb4e15a3cbed8350012a --- /dev/null +++ b/chunked/d4-dock_013.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:baef4ecee711ac645d7195aa2a1d2b7a5ae197fce8a304ae629d434392c0f131 +size 36727919 diff --git a/chunked/d4-dock_013.log b/chunked/d4-dock_013.log new file mode 100644 index 0000000000000000000000000000000000000000..5b956c634c3ed7d853728d2a35319e505f4bf786 --- /dev/null +++ b/chunked/d4-dock_013.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:02, 1.39s/it] 3it [00:04, 1.39s/it] 4it [00:05, 1.39s/it] 5it [00:06, 1.39s/it] 6it [00:08, 1.38s/it] 7it [00:09, 1.38s/it] 8it [00:11, 1.38s/it] 9it [00:12, 1.38s/it] 10it [00:13, 1.38s/it] 11it [00:15, 1.38s/it] 12it [00:16, 1.38s/it] 13it [00:17, 1.38s/it] 14it [00:19, 1.38s/it] 15it [00:20, 1.38s/it] 16it [00:22, 1.38s/it] 17it [00:23, 1.38s/it] 18it [00:24, 1.38s/it] 19it [00:26, 1.38s/it] 20it [00:27, 1.38s/it] 21it [00:29, 1.38s/it] 22it [00:30, 1.39s/it] 23it [00:31, 1.38s/it] 24it [00:33, 1.38s/it] 25it [00:34, 1.38s/it] 26it [00:35, 1.38s/it] 27it [00:37, 1.38s/it] 28it [00:38, 1.39s/it] 29it [00:40, 1.39s/it] 30it [00:41, 1.38s/it] 31it [00:42, 1.38s/it] 32it [00:44, 1.39s/it] 33it [00:45, 1.39s/it] 34it [00:47, 1.39s/it] 35it [00:48, 1.38s/it] 36it [00:49, 1.38s/it] 37it [00:51, 1.38s/it] 38it 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[21:53, 1.34s/it] 955it [21:54, 1.34s/it] 956it [21:56, 1.34s/it] 957it [21:57, 1.35s/it] 958it [21:59, 1.35s/it] 959it [22:00, 1.35s/it] 960it [22:01, 1.35s/it] 961it [22:03, 1.34s/it] 962it [22:04, 1.34s/it] 963it [22:05, 1.35s/it] 964it [22:07, 1.34s/it] 965it [22:08, 1.35s/it] 966it [22:09, 1.35s/it] 967it [22:11, 1.35s/it] 968it [22:12, 1.35s/it] 969it [22:13, 1.35s/it] 970it [22:15, 1.34s/it] 971it [22:16, 1.34s/it] 972it [22:17, 1.35s/it] 973it [22:19, 1.35s/it] 974it [22:20, 1.35s/it] 975it [22:21, 1.35s/it] 976it [22:23, 1.35s/it] 977it [22:24, 1.35s/it] 978it [22:25, 1.35s/it] 979it [22:27, 1.35s/it] 980it [22:28, 1.35s/it] 981it [22:30, 1.35s/it] 982it [22:31, 1.34s/it] 983it [22:32, 1.34s/it] 984it [22:34, 1.34s/it] 985it [22:35, 1.35s/it] 986it [22:36, 1.34s/it] 987it [22:38, 1.34s/it] 988it [22:39, 1.34s/it] 989it [22:40, 1.34s/it] 990it [22:42, 1.34s/it] 991it [22:43, 1.34s/it] 992it [22:44, 1.34s/it] 993it [22:46, 1.34s/it] 994it [22:47, 1.34s/it] 995it [22:48, 1.34s/it] 996it [22:50, 1.34s/it] 997it [22:51, 1.34s/it] 998it [22:52, 1.34s/it] 999it [22:54, 1.35s/it] 1000it [22:55, 1.34s/it] 1000it [22:55, 1.38s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:56.023123 diff --git a/chunked/d4-dock_014.csv.gz b/chunked/d4-dock_014.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..67c049a0d0d28c843a9a55e4f2be0e31928e72af --- /dev/null +++ b/chunked/d4-dock_014.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7dfacec9693024c6e9316725f43a9dd6376da1288615f30e6c11d22bf83e8d88 +size 35948155 diff --git a/chunked/d4-dock_014.log b/chunked/d4-dock_014.log new file mode 100644 index 0000000000000000000000000000000000000000..0261f98014707bc50da91a79ddb8db49c5b5f8bd --- /dev/null +++ b/chunked/d4-dock_014.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.38s/it] 2it [00:02, 1.38s/it] 3it [00:04, 1.39s/it] 4it [00:05, 1.40s/it] 5it [00:06, 1.40s/it] 6it [00:08, 1.40s/it] 7it [00:09, 1.39s/it] 8it [00:11, 1.40s/it] 9it [00:12, 1.39s/it] 10it [00:13, 1.40s/it] 11it [00:15, 1.41s/it] 12it [00:16, 1.40s/it] 13it [00:18, 1.40s/it] 14it [00:19, 1.40s/it] 15it [00:20, 1.41s/it] 16it [00:22, 1.40s/it] 17it [00:23, 1.41s/it] 18it [00:25, 1.40s/it] 19it [00:26, 1.39s/it] 20it [00:27, 1.39s/it] 21it [00:29, 1.39s/it] 22it [00:30, 1.39s/it] 23it [00:32, 1.39s/it] 24it [00:33, 1.40s/it] 25it [00:34, 1.39s/it] 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1.30s/it] 984it [22:52, 1.29s/it] 985it [22:53, 1.33s/it] 986it [22:54, 1.35s/it] 987it [22:56, 1.37s/it] 988it [22:57, 1.36s/it] 989it [22:58, 1.37s/it] 990it [23:00, 1.35s/it] 991it [23:01, 1.34s/it] 992it [23:02, 1.34s/it] 993it [23:04, 1.33s/it] 994it [23:05, 1.32s/it] 995it [23:06, 1.32s/it] 996it [23:08, 1.31s/it] 997it [23:09, 1.32s/it] 998it [23:10, 1.33s/it] 999it [23:12, 1.34s/it] 1000it [23:13, 1.36s/it] 1000it [23:13, 1.39s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:14.210133 diff --git a/chunked/d4-dock_015.csv.gz b/chunked/d4-dock_015.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..b68234ce761cea1cfd677a0a58a836e25e57f873 --- /dev/null +++ b/chunked/d4-dock_015.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7a7c091f92a95b1ecd08338fc06bf1d75c7f048d48b57dc5e943e366d4dd2a2 +size 32997781 diff --git a/chunked/d4-dock_015.log b/chunked/d4-dock_015.log new file mode 100644 index 0000000000000000000000000000000000000000..16a458250183d2ec21e5e09c9f5f4c4bfdf42860 --- /dev/null +++ b/chunked/d4-dock_015.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.35s/it] 2it [00:02, 1.34s/it] 3it [00:03, 1.33s/it] 4it [00:05, 1.32s/it] 5it [00:06, 1.32s/it] 6it [00:07, 1.32s/it] 7it [00:09, 1.31s/it] 8it [00:10, 1.32s/it] 9it [00:11, 1.32s/it] 10it [00:13, 1.33s/it] 11it [00:14, 1.34s/it] 12it [00:15, 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1.33s/it] 888it [19:46, 1.34s/it] 889it [19:48, 1.34s/it] 890it [19:49, 1.35s/it] 891it [19:50, 1.35s/it] 892it [19:52, 1.35s/it] 893it [19:53, 1.35s/it] 894it [19:54, 1.35s/it] 895it [19:56, 1.35s/it] 896it [19:57, 1.35s/it] 897it [19:58, 1.35s/it] 898it [20:00, 1.35s/it] 899it [20:01, 1.34s/it] 900it [20:02, 1.34s/it] 901it [20:04, 1.34s/it] 902it [20:05, 1.34s/it] 903it [20:06, 1.33s/it] 904it [20:08, 1.34s/it] 905it [20:09, 1.34s/it] 906it [20:10, 1.33s/it] 907it [20:12, 1.32s/it] 908it [20:13, 1.32s/it] 909it [20:14, 1.33s/it] 910it [20:16, 1.33s/it] 911it [20:17, 1.33s/it] 912it [20:18, 1.34s/it] 913it [20:20, 1.33s/it] 914it [20:21, 1.33s/it] 915it [20:22, 1.32s/it] 916it [20:24, 1.33s/it] 917it [20:25, 1.33s/it] 918it [20:26, 1.33s/it] 919it [20:28, 1.33s/it] 920it [20:29, 1.33s/it] 921it [20:30, 1.32s/it] 922it [20:32, 1.32s/it] 923it [20:33, 1.31s/it] 924it [20:34, 1.31s/it] 925it [20:35, 1.31s/it] 926it [20:37, 1.31s/it] 927it [20:38, 1.31s/it] 928it [20:39, 1.31s/it] 929it [20:41, 1.32s/it] 930it [20:42, 1.32s/it] 931it [20:43, 1.32s/it] 932it [20:45, 1.32s/it] 933it [20:46, 1.32s/it] 934it [20:47, 1.32s/it] 935it [20:49, 1.32s/it] 936it [20:50, 1.32s/it] 937it [20:51, 1.32s/it] 938it [20:53, 1.32s/it] 939it [20:54, 1.33s/it] 940it [20:55, 1.34s/it] 941it [20:57, 1.34s/it] 942it [20:58, 1.34s/it] 943it [20:59, 1.34s/it] 944it [21:01, 1.35s/it] 945it [21:02, 1.35s/it] 946it [21:03, 1.35s/it] 947it [21:05, 1.34s/it] 948it [21:06, 1.34s/it] 949it [21:07, 1.34s/it] 950it [21:09, 1.34s/it] 951it [21:10, 1.35s/it] 952it [21:12, 1.35s/it] 953it [21:13, 1.34s/it] 954it [21:14, 1.33s/it] 955it [21:15, 1.33s/it] 956it [21:17, 1.33s/it] 957it [21:18, 1.33s/it] 958it [21:19, 1.33s/it] 959it [21:21, 1.33s/it] 960it [21:22, 1.33s/it] 961it [21:23, 1.33s/it] 962it [21:25, 1.33s/it] 963it [21:26, 1.34s/it] 964it [21:27, 1.33s/it] 965it [21:29, 1.32s/it] 966it [21:30, 1.31s/it] 967it [21:31, 1.31s/it] 968it [21:33, 1.31s/it] 969it [21:34, 1.32s/it] 970it [21:35, 1.32s/it] 971it [21:37, 1.31s/it] 972it [21:38, 1.31s/it] 973it [21:39, 1.31s/it] 974it [21:41, 1.31s/it] 975it [21:42, 1.31s/it] 976it [21:43, 1.32s/it] 977it [21:45, 1.31s/it] 978it [21:46, 1.30s/it] 979it [21:47, 1.30s/it] 980it [21:48, 1.29s/it] 981it [21:50, 1.29s/it] 982it [21:51, 1.30s/it] 983it [21:52, 1.30s/it] 984it [21:54, 1.31s/it] 985it [21:55, 1.30s/it] 986it [21:56, 1.30s/it] 987it [21:57, 1.30s/it] 988it [21:59, 1.30s/it] 989it [22:00, 1.30s/it] 990it [22:01, 1.30s/it] 991it [22:03, 1.30s/it] 992it [22:04, 1.30s/it] 993it [22:05, 1.30s/it] 994it [22:07, 1.30s/it] 995it [22:08, 1.31s/it] 996it [22:09, 1.30s/it] 997it [22:11, 1.31s/it] 998it [22:12, 1.32s/it] 999it [22:13, 1.32s/it] 1000it [22:15, 1.33s/it] 1000it [22:15, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:15.600828 diff --git a/chunked/d4-dock_016.csv.gz b/chunked/d4-dock_016.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..34f5c477b01fc1a29af0166c36d71f3ea910efb0 --- /dev/null +++ b/chunked/d4-dock_016.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:028789d1ad5a2f4e9c926db67b197bc513674d5a356d1cf60e4a17b9f34c83d5 +size 34047310 diff --git a/chunked/d4-dock_016.log b/chunked/d4-dock_016.log new file mode 100644 index 0000000000000000000000000000000000000000..57e804ed213a4533bf3fe2dcccacb79cbb212bb0 --- /dev/null +++ b/chunked/d4-dock_016.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.43s/it] 2it [00:02, 1.42s/it] 3it [00:04, 1.42s/it] 4it [00:05, 1.42s/it] 5it [00:07, 1.42s/it] 6it [00:08, 1.43s/it] 7it [00:09, 1.42s/it] 8it [00:11, 1.42s/it] 9it [00:12, 1.43s/it] 10it [00:14, 1.42s/it] 11it [00:15, 1.42s/it] 12it [00:17, 1.42s/it] 13it [00:18, 1.41s/it] 14it [00:19, 1.41s/it] 15it [00:21, 1.41s/it] 16it [00:22, 1.41s/it] 17it [00:24, 1.40s/it] 18it [00:25, 1.40s/it] 19it [00:26, 1.40s/it] 20it [00:28, 1.40s/it] 21it [00:29, 1.39s/it] 22it [00:31, 1.39s/it] 23it [00:32, 1.40s/it] 24it [00:33, 1.40s/it] 25it [00:35, 1.40s/it] 26it [00:36, 1.40s/it] 27it [00:38, 1.40s/it] 28it [00:39, 1.39s/it] 29it [00:40, 1.40s/it] 30it [00:42, 1.40s/it] 31it [00:43, 1.41s/it] 32it [00:45, 1.40s/it] 33it [00:46, 1.40s/it] 34it [00:47, 1.41s/it] 35it [00:49, 1.40s/it] 36it [00:50, 1.40s/it] 37it [00:52, 1.39s/it] 38it [00:53, 1.39s/it] 39it [00:54, 1.39s/it] 40it [00:56, 1.39s/it] 41it [00:57, 1.39s/it] 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1.38s/it] 999it [23:20, 1.38s/it] 1000it [23:22, 1.38s/it] 1000it [23:22, 1.40s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:22.738810 diff --git a/chunked/d4-dock_017.csv.gz b/chunked/d4-dock_017.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..82d6ca49dc913410afef843a810f889d5baf739a --- /dev/null +++ b/chunked/d4-dock_017.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9ecd04b1a9d416b0c1b8a9226adef096104bd1f0acd44b7168bd940fc99543f3 +size 34795832 diff --git a/chunked/d4-dock_017.log b/chunked/d4-dock_017.log new file mode 100644 index 0000000000000000000000000000000000000000..8fd7ed55e229f8d488bef3438d3dfa48f388532e --- /dev/null +++ b/chunked/d4-dock_017.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:02, 1.38s/it] 3it [00:04, 1.38s/it] 4it [00:05, 1.39s/it] 5it [00:06, 1.38s/it] 6it [00:08, 1.38s/it] 7it [00:09, 1.39s/it] 8it [00:11, 1.39s/it] 9it [00:12, 1.39s/it] 10it [00:13, 1.39s/it] 11it [00:15, 1.38s/it] 12it [00:16, 1.38s/it] 13it [00:17, 1.38s/it] 14it [00:19, 1.38s/it] 15it [00:20, 1.38s/it] 16it [00:22, 1.38s/it] 17it [00:23, 1.38s/it] 18it [00:24, 1.38s/it] 19it [00:26, 1.38s/it] 20it [00:27, 1.38s/it] 21it [00:29, 1.38s/it] 22it [00:30, 1.38s/it] 23it [00:31, 1.37s/it] 24it [00:33, 1.38s/it] 25it [00:34, 1.37s/it] 26it [00:35, 1.37s/it] 27it [00:37, 1.37s/it] 28it [00:38, 1.37s/it] 29it 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[21:25, 1.36s/it] 946it [21:26, 1.36s/it] 947it [21:28, 1.36s/it] 948it [21:29, 1.37s/it] 949it [21:30, 1.37s/it] 950it [21:32, 1.37s/it] 951it [21:33, 1.37s/it] 952it [21:35, 1.36s/it] 953it [21:36, 1.36s/it] 954it [21:37, 1.37s/it] 955it [21:39, 1.37s/it] 956it [21:40, 1.37s/it] 957it [21:41, 1.37s/it] 958it [21:43, 1.37s/it] 959it [21:44, 1.37s/it] 960it [21:46, 1.37s/it] 961it [21:47, 1.37s/it] 962it [21:48, 1.37s/it] 963it [21:50, 1.37s/it] 964it [21:51, 1.37s/it] 965it [21:52, 1.36s/it] 966it [21:54, 1.36s/it] 967it [21:55, 1.36s/it] 968it [21:56, 1.35s/it] 969it [21:58, 1.35s/it] 970it [21:59, 1.35s/it] 971it [22:00, 1.35s/it] 972it [22:02, 1.35s/it] 973it [22:03, 1.35s/it] 974it [22:04, 1.35s/it] 975it [22:06, 1.35s/it] 976it [22:07, 1.34s/it] 977it [22:08, 1.35s/it] 978it [22:10, 1.35s/it] 979it [22:11, 1.35s/it] 980it [22:13, 1.35s/it] 981it [22:14, 1.35s/it] 982it [22:15, 1.36s/it] 983it [22:17, 1.35s/it] 984it [22:18, 1.35s/it] 985it [22:19, 1.34s/it] 986it [22:21, 1.33s/it] 987it [22:22, 1.33s/it] 988it [22:23, 1.32s/it] 989it [22:25, 1.31s/it] 990it [22:26, 1.31s/it] 991it [22:27, 1.31s/it] 992it [22:28, 1.30s/it] 993it [22:30, 1.30s/it] 994it [22:31, 1.29s/it] 995it [22:32, 1.29s/it] 996it [22:34, 1.29s/it] 997it [22:35, 1.28s/it] 998it [22:36, 1.29s/it] 999it [22:37, 1.29s/it] 1000it [22:39, 1.29s/it] 1000it [22:39, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:39.730332 diff --git a/chunked/d4-dock_018.csv.gz b/chunked/d4-dock_018.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..75db86e8298d6d47a3ea32e7bff7088e16009a2b --- /dev/null +++ b/chunked/d4-dock_018.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5d1187cf0bdbfa3009b4442a7bda3298ce476b4e1a9c0e021d9631c391c293d5 +size 34651382 diff --git a/chunked/d4-dock_018.log b/chunked/d4-dock_018.log new file mode 100644 index 0000000000000000000000000000000000000000..ac8e753d3b436eda9cd46ac3734888bba20507c2 --- /dev/null +++ b/chunked/d4-dock_018.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.35s/it] 2it [00:02, 1.35s/it] 3it [00:04, 1.36s/it] 4it [00:05, 1.35s/it] 5it [00:06, 1.36s/it] 6it [00:08, 1.35s/it] 7it [00:09, 1.35s/it] 8it [00:10, 1.36s/it] 9it [00:12, 1.37s/it] 10it [00:13, 1.37s/it] 11it [00:14, 1.37s/it] 12it [00:16, 1.37s/it] 13it [00:17, 1.37s/it] 14it [00:19, 1.37s/it] 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[20:06, 1.34s/it] 891it [20:08, 1.35s/it] 892it [20:09, 1.35s/it] 893it [20:11, 1.35s/it] 894it [20:12, 1.35s/it] 895it [20:13, 1.34s/it] 896it [20:15, 1.34s/it] 897it [20:16, 1.33s/it] 898it [20:17, 1.34s/it] 899it [20:19, 1.34s/it] 900it [20:20, 1.34s/it] 901it [20:21, 1.34s/it] 902it [20:23, 1.34s/it] 903it [20:24, 1.33s/it] 904it [20:25, 1.33s/it] 905it [20:27, 1.33s/it] 906it [20:28, 1.33s/it] 907it [20:29, 1.33s/it] 908it [20:31, 1.34s/it] 909it [20:32, 1.34s/it] 910it [20:33, 1.34s/it] 911it [20:35, 1.34s/it] 912it [20:36, 1.33s/it] 913it [20:37, 1.33s/it] 914it [20:39, 1.33s/it] 915it [20:40, 1.33s/it] 916it [20:41, 1.33s/it] 917it [20:43, 1.33s/it] 918it [20:44, 1.33s/it] 919it [20:45, 1.33s/it] 920it [20:47, 1.34s/it] 921it [20:48, 1.34s/it] 922it [20:49, 1.35s/it] 923it [20:51, 1.35s/it] 924it [20:52, 1.35s/it] 925it [20:53, 1.35s/it] 926it [20:55, 1.34s/it] 927it [20:56, 1.34s/it] 928it [20:57, 1.34s/it] 929it [20:59, 1.33s/it] 930it [21:00, 1.34s/it] 931it [21:01, 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[21:58, 1.35s/it] 974it [21:59, 1.36s/it] 975it [22:01, 1.36s/it] 976it [22:02, 1.35s/it] 977it [22:03, 1.34s/it] 978it [22:05, 1.35s/it] 979it [22:06, 1.34s/it] 980it [22:07, 1.35s/it] 981it [22:09, 1.35s/it] 982it [22:10, 1.35s/it] 983it [22:12, 1.35s/it] 984it [22:13, 1.35s/it] 985it [22:14, 1.35s/it] 986it [22:16, 1.35s/it] 987it [22:17, 1.34s/it] 988it [22:18, 1.34s/it] 989it [22:20, 1.34s/it] 990it [22:21, 1.34s/it] 991it [22:22, 1.33s/it] 992it [22:24, 1.33s/it] 993it [22:25, 1.34s/it] 994it [22:26, 1.34s/it] 995it [22:28, 1.34s/it] 996it [22:29, 1.33s/it] 997it [22:30, 1.33s/it] 998it [22:32, 1.33s/it] 999it [22:33, 1.32s/it] 1000it [22:34, 1.33s/it] 1000it [22:34, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:35.181625 diff --git a/chunked/d4-dock_019.csv.gz b/chunked/d4-dock_019.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..4b58569c87157b2ac07d00d00fb3ef035db57fc3 --- /dev/null +++ b/chunked/d4-dock_019.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:68b3387eb7ff868b36bfce5d6652c072c0e1385853653f64aa69bf2285ad253a +size 34830381 diff --git a/chunked/d4-dock_019.log b/chunked/d4-dock_019.log new file mode 100644 index 0000000000000000000000000000000000000000..26f0db5c996acdc88c534c6fcc4683b12a0a6e66 --- /dev/null +++ b/chunked/d4-dock_019.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.38s/it] 2it 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0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:10.920267 diff --git a/chunked/d4-dock_020.csv.gz b/chunked/d4-dock_020.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..f950d8075701a6fa6bcfedec4e210ee636a20196 --- /dev/null +++ b/chunked/d4-dock_020.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f795ff1496d5188921f00092efcb0bbc261ef139a6cc3f3805d4e995cfde1e3f +size 34216923 diff --git a/chunked/d4-dock_020.log b/chunked/d4-dock_020.log new file mode 100644 index 0000000000000000000000000000000000000000..6730fd130ea6266f7dbf5b8da3505ef67a525759 --- /dev/null +++ b/chunked/d4-dock_020.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.39s/it] 2it [00:02, 1.38s/it] 3it [00:04, 1.38s/it] 4it [00:05, 1.38s/it] 5it [00:06, 1.38s/it] 6it [00:08, 1.38s/it] 7it [00:09, 1.39s/it] 8it [00:11, 1.38s/it] 9it [00:12, 1.38s/it] 10it [00:13, 1.38s/it] 11it [00:15, 1.38s/it] 12it [00:16, 1.38s/it] 13it [00:17, 1.37s/it] 14it [00:19, 1.37s/it] 15it [00:20, 1.37s/it] 16it [00:21, 1.36s/it] 17it [00:23, 1.36s/it] 18it [00:24, 1.36s/it] 19it [00:26, 1.36s/it] 20it [00:27, 1.35s/it] 21it [00:28, 1.36s/it] 22it [00:30, 1.36s/it] 23it [00:31, 1.36s/it] 24it [00:32, 1.37s/it] 25it [00:34, 1.36s/it] 26it [00:35, 1.36s/it] 27it [00:36, 1.36s/it] 28it [00:38, 1.36s/it] 29it [00:39, 1.35s/it] 30it [00:40, 1.35s/it] 31it [00:42, 1.35s/it] 32it [00:43, 1.34s/it] 33it 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[21:26, 1.34s/it] 950it [21:28, 1.34s/it] 951it [21:29, 1.32s/it] 952it [21:30, 1.31s/it] 953it [21:32, 1.31s/it] 954it [21:33, 1.32s/it] 955it [21:34, 1.33s/it] 956it [21:36, 1.34s/it] 957it [21:37, 1.35s/it] 958it [21:38, 1.35s/it] 959it [21:40, 1.36s/it] 960it [21:41, 1.36s/it] 961it [21:42, 1.36s/it] 962it [21:44, 1.36s/it] 963it [21:45, 1.36s/it] 964it [21:46, 1.36s/it] 965it [21:48, 1.36s/it] 966it [21:49, 1.35s/it] 967it [21:51, 1.35s/it] 968it [21:52, 1.35s/it] 969it [21:53, 1.35s/it] 970it [21:55, 1.35s/it] 971it [21:56, 1.35s/it] 972it [21:57, 1.34s/it] 973it [21:59, 1.34s/it] 974it [22:00, 1.34s/it] 975it [22:01, 1.35s/it] 976it [22:03, 1.35s/it] 977it [22:04, 1.34s/it] 978it [22:05, 1.34s/it] 979it [22:07, 1.34s/it] 980it [22:08, 1.34s/it] 981it [22:09, 1.34s/it] 982it [22:11, 1.34s/it] 983it [22:12, 1.35s/it] 984it [22:13, 1.35s/it] 985it [22:15, 1.35s/it] 986it [22:16, 1.35s/it] 987it [22:17, 1.35s/it] 988it [22:19, 1.35s/it] 989it [22:20, 1.35s/it] 990it [22:21, 1.34s/it] 991it [22:23, 1.33s/it] 992it [22:24, 1.31s/it] 993it [22:25, 1.30s/it] 994it [22:27, 1.30s/it] 995it [22:28, 1.31s/it] 996it [22:29, 1.33s/it] 997it [22:31, 1.35s/it] 998it [22:32, 1.36s/it] 999it [22:33, 1.33s/it] 1000it [22:35, 1.32s/it] 1000it [22:35, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:35.579393 diff --git a/chunked/d4-dock_021.csv.gz b/chunked/d4-dock_021.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..072ba432ad777e8583af50385fb343e1290a4c6d --- /dev/null +++ b/chunked/d4-dock_021.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:68e56cee0f208cb332edf6106f21e4e2c4d2457b11f4e0ec4cb58768d5e028a7 +size 35098331 diff --git a/chunked/d4-dock_021.log b/chunked/d4-dock_021.log new file mode 100644 index 0000000000000000000000000000000000000000..60e197bedbc2d2a2e64cd59d3cf9c4edb04de7dc --- /dev/null +++ b/chunked/d4-dock_021.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.33s/it] 2it [00:02, 1.32s/it] 3it [00:03, 1.32s/it] 4it [00:05, 1.31s/it] 5it [00:06, 1.31s/it] 6it [00:07, 1.33s/it] 7it [00:09, 1.33s/it] 8it [00:10, 1.33s/it] 9it [00:11, 1.34s/it] 10it [00:13, 1.35s/it] 11it [00:14, 1.36s/it] 12it [00:16, 1.36s/it] 13it [00:17, 1.37s/it] 14it [00:18, 1.37s/it] 15it [00:20, 1.37s/it] 16it [00:21, 1.37s/it] 17it [00:22, 1.37s/it] 18it [00:24, 1.37s/it] 19it [00:25, 1.37s/it] 20it [00:27, 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1.33s/it] 896it [20:08, 1.33s/it] 897it [20:09, 1.33s/it] 898it [20:11, 1.33s/it] 899it [20:12, 1.32s/it] 900it [20:13, 1.32s/it] 901it [20:15, 1.31s/it] 902it [20:16, 1.30s/it] 903it [20:17, 1.30s/it] 904it [20:18, 1.30s/it] 905it [20:20, 1.32s/it] 906it [20:21, 1.33s/it] 907it [20:22, 1.33s/it] 908it [20:24, 1.31s/it] 909it [20:25, 1.28s/it] 910it [20:26, 1.27s/it] 911it [20:28, 1.29s/it] 912it [20:29, 1.30s/it] 913it [20:30, 1.31s/it] 914it [20:31, 1.31s/it] 915it [20:33, 1.30s/it] 916it [20:34, 1.29s/it] 917it [20:35, 1.29s/it] 918it [20:37, 1.30s/it] 919it [20:38, 1.31s/it] 920it [20:39, 1.32s/it] 921it [20:41, 1.32s/it] 922it [20:42, 1.32s/it] 923it [20:43, 1.31s/it] 924it [20:45, 1.31s/it] 925it [20:46, 1.32s/it] 926it [20:47, 1.33s/it] 927it [20:49, 1.33s/it] 928it [20:50, 1.33s/it] 929it [20:51, 1.35s/it] 930it [20:53, 1.35s/it] 931it [20:54, 1.36s/it] 932it [20:55, 1.36s/it] 933it [20:57, 1.37s/it] 934it [20:58, 1.34s/it] 935it [20:59, 1.31s/it] 936it [21:01, 1.29s/it] 937it [21:02, 1.30s/it] 938it [21:03, 1.30s/it] 939it [21:04, 1.29s/it] 940it [21:06, 1.28s/it] 941it [21:07, 1.29s/it] 942it [21:08, 1.28s/it] 943it [21:10, 1.29s/it] 944it [21:11, 1.31s/it] 945it [21:12, 1.31s/it] 946it [21:14, 1.31s/it] 947it [21:15, 1.32s/it] 948it [21:16, 1.33s/it] 949it [21:18, 1.33s/it] 950it [21:19, 1.32s/it] 951it [21:20, 1.32s/it] 952it [21:22, 1.31s/it] 953it [21:23, 1.32s/it] 954it [21:24, 1.33s/it] 955it [21:26, 1.33s/it] 956it [21:27, 1.32s/it] 957it [21:28, 1.33s/it] 958it [21:29, 1.32s/it] 959it [21:31, 1.33s/it] 960it [21:32, 1.34s/it] 961it [21:34, 1.35s/it] 962it [21:35, 1.33s/it] 963it [21:36, 1.28s/it] 964it [21:37, 1.24s/it] 965it [21:38, 1.23s/it] 966it [21:40, 1.24s/it] 967it [21:41, 1.25s/it] 968it [21:42, 1.26s/it] 969it [21:43, 1.27s/it] 970it [21:45, 1.26s/it] 971it [21:46, 1.25s/it] 972it [21:47, 1.24s/it] 973it [21:48, 1.24s/it] 974it [21:50, 1.23s/it] 975it [21:51, 1.24s/it] 976it [21:52, 1.23s/it] 977it [21:53, 1.24s/it] 978it [21:55, 1.26s/it] 979it [21:56, 1.29s/it] 980it [21:57, 1.32s/it] 981it [21:59, 1.32s/it] 982it [22:00, 1.31s/it] 983it [22:01, 1.31s/it] 984it [22:03, 1.31s/it] 985it [22:04, 1.32s/it] 986it [22:05, 1.33s/it] 987it [22:07, 1.34s/it] 988it [22:08, 1.34s/it] 989it [22:09, 1.34s/it] 990it [22:11, 1.33s/it] 991it [22:12, 1.33s/it] 992it [22:13, 1.33s/it] 993it [22:15, 1.33s/it] 994it [22:16, 1.33s/it] 995it [22:17, 1.32s/it] 996it [22:19, 1.33s/it] 997it [22:20, 1.35s/it] 998it [22:21, 1.35s/it] 999it [22:23, 1.34s/it] 1000it [22:24, 1.32s/it] 1000it [22:24, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:24.991804 diff --git a/chunked/d4-dock_022.csv.gz b/chunked/d4-dock_022.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..5d924ffbb235c41ee73d7eeb48d9227c1eff1725 --- /dev/null +++ b/chunked/d4-dock_022.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c66bf746022b3026b02ca949b53a668cfabe06dc7e2413fcd3a6382b636671e6 +size 33965782 diff --git a/chunked/d4-dock_022.log b/chunked/d4-dock_022.log new file mode 100644 index 0000000000000000000000000000000000000000..ac0d7cc27914c88ac0349b64a9c62c305fe4a429 --- /dev/null +++ b/chunked/d4-dock_022.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.35s/it] 2it [00:02, 1.34s/it] 3it [00:04, 1.33s/it] 4it [00:05, 1.32s/it] 5it [00:06, 1.33s/it] 6it [00:07, 1.32s/it] 7it 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1.41s/it] 551it [11:37, 1.42s/it] 552it [11:38, 1.43s/it] 553it [11:40, 1.43s/it] 554it [11:41, 1.43s/it] 555it [11:42, 1.43s/it] 556it [11:44, 1.43s/it] 557it [11:45, 1.42s/it] 558it [11:47, 1.41s/it] 559it [11:48, 1.41s/it] 560it [11:50, 1.40s/it] 561it [11:51, 1.40s/it] 562it [11:52, 1.39s/it] 563it [11:54, 1.39s/it] 564it [11:55, 1.40s/it] 565it [11:56, 1.40s/it] 566it [11:58, 1.40s/it] 567it [11:59, 1.40s/it] 568it [12:01, 1.40s/it] 569it [12:02, 1.42s/it] 570it [12:04, 1.42s/it] 571it [12:05, 1.42s/it] 572it [12:06, 1.42s/it] 573it [12:08, 1.42s/it] 574it [12:09, 1.41s/it] 575it [12:11, 1.41s/it] 576it [12:12, 1.41s/it] 577it [12:13, 1.41s/it] 578it [12:15, 1.41s/it] 579it [12:16, 1.41s/it] 580it [12:18, 1.42s/it] 581it [12:19, 1.42s/it] 582it [12:21, 1.43s/it] 583it [12:22, 1.43s/it] 584it [12:23, 1.44s/it] 585it [12:25, 1.44s/it] 586it [12:26, 1.44s/it] 587it [12:28, 1.43s/it] 588it [12:29, 1.43s/it] 589it [12:31, 1.43s/it] 590it [12:32, 1.42s/it] 591it [12:33, 1.42s/it] 592it [12:35, 1.42s/it] 593it [12:36, 1.42s/it] 594it [12:38, 1.42s/it] 595it [12:39, 1.42s/it] 596it [12:41, 1.42s/it] 597it [12:42, 1.42s/it] 598it [12:43, 1.42s/it] 599it [12:45, 1.41s/it] 600it [12:46, 1.41s/it] 601it [12:48, 1.41s/it] 602it [12:49, 1.41s/it] 603it [12:50, 1.42s/it] 604it [12:52, 1.42s/it] 605it [12:53, 1.42s/it] 606it [12:55, 1.44s/it] 607it [12:56, 1.44s/it] 608it [12:58, 1.44s/it] 609it [12:59, 1.43s/it] 610it [13:00, 1.43s/it] 611it [13:02, 1.43s/it] 612it [13:03, 1.43s/it] 613it [13:05, 1.43s/it] 614it [13:06, 1.43s/it] 615it [13:08, 1.42s/it] 616it [13:09, 1.41s/it] 617it [13:10, 1.41s/it] 618it [13:12, 1.42s/it] 619it [13:13, 1.43s/it] 620it [13:15, 1.43s/it] 621it [13:16, 1.43s/it] 622it [13:18, 1.43s/it] 623it [13:19, 1.42s/it] 624it [13:20, 1.42s/it] 625it [13:22, 1.43s/it] 626it [13:23, 1.43s/it] 627it [13:25, 1.42s/it] 628it [13:26, 1.42s/it] 629it [13:27, 1.39s/it] 630it [13:29, 1.38s/it] 631it [13:30, 1.40s/it] 632it [13:31, 1.34s/it] 633it [13:33, 1.35s/it] 634it [13:34, 1.37s/it] 635it [13:36, 1.39s/it] 636it [13:37, 1.39s/it] 637it [13:38, 1.40s/it] 638it [13:40, 1.41s/it] 639it [13:41, 1.41s/it] 640it [13:43, 1.40s/it] 641it [13:44, 1.40s/it] 642it [13:45, 1.40s/it] 643it [13:47, 1.41s/it] 644it [13:48, 1.41s/it] 645it [13:50, 1.41s/it] 646it [13:51, 1.41s/it] 647it [13:53, 1.41s/it] 648it [13:54, 1.39s/it] 649it [13:55, 1.37s/it] 650it [13:56, 1.35s/it] 651it [13:58, 1.35s/it] 652it [13:59, 1.34s/it] 653it [14:00, 1.34s/it] 654it [14:02, 1.34s/it] 655it [14:03, 1.33s/it] 656it [14:05, 1.34s/it] 657it [14:06, 1.37s/it] 658it [14:07, 1.36s/it] 659it [14:09, 1.35s/it] 660it [14:10, 1.35s/it] 661it [14:11, 1.35s/it] 662it [14:13, 1.37s/it] 663it [14:14, 1.39s/it] 664it [14:16, 1.40s/it] 665it [14:17, 1.41s/it] 666it [14:18, 1.42s/it] 667it [14:20, 1.42s/it] 668it [14:21, 1.43s/it] 669it [14:23, 1.44s/it] 670it [14:24, 1.43s/it] 671it [14:26, 1.44s/it] 672it [14:27, 1.44s/it] 673it [14:29, 1.44s/it] 674it [14:30, 1.41s/it] 675it [14:31, 1.41s/it] 676it [14:33, 1.40s/it] 677it [14:34, 1.40s/it] 678it [14:35, 1.40s/it] 679it [14:37, 1.38s/it] 680it [14:38, 1.38s/it] 681it [14:40, 1.37s/it] 682it [14:41, 1.37s/it] 683it [14:42, 1.37s/it] 684it [14:44, 1.38s/it] 685it [14:45, 1.38s/it] 686it [14:46, 1.39s/it] 687it [14:48, 1.39s/it] 688it [14:49, 1.39s/it] 689it [14:51, 1.39s/it] 690it [14:52, 1.39s/it] 691it [14:53, 1.39s/it] 692it [14:55, 1.38s/it] 693it [14:56, 1.38s/it] 694it [14:58, 1.38s/it] 695it [14:59, 1.38s/it] 696it [15:00, 1.38s/it] 697it [15:02, 1.38s/it] 698it [15:03, 1.38s/it] 699it [15:04, 1.37s/it] 700it [15:06, 1.38s/it] 701it [15:07, 1.39s/it] 702it [15:09, 1.41s/it] 703it [15:10, 1.42s/it] 704it [15:12, 1.42s/it] 705it [15:13, 1.42s/it] 706it [15:14, 1.42s/it] 707it [15:16, 1.42s/it] 708it [15:17, 1.43s/it] 709it [15:19, 1.42s/it] 710it [15:20, 1.41s/it] 711it [15:21, 1.41s/it] 712it [15:23, 1.40s/it] 713it [15:24, 1.39s/it] 714it [15:26, 1.39s/it] 715it [15:27, 1.39s/it] 716it [15:28, 1.39s/it] 717it [15:30, 1.40s/it] 718it [15:31, 1.40s/it] 719it [15:33, 1.40s/it] 720it [15:34, 1.40s/it] 721it [15:35, 1.40s/it] 722it [15:37, 1.40s/it] 723it [15:38, 1.41s/it] 724it [15:40, 1.40s/it] 725it [15:41, 1.40s/it] 726it [15:42, 1.41s/it] 727it [15:44, 1.41s/it] 728it [15:45, 1.40s/it] 729it [15:47, 1.40s/it] 730it [15:48, 1.40s/it] 731it [15:49, 1.40s/it] 732it [15:51, 1.40s/it] 733it [15:52, 1.40s/it] 734it [15:54, 1.40s/it] 735it [15:55, 1.40s/it] 736it [15:56, 1.40s/it] 737it [15:58, 1.40s/it] 738it [15:59, 1.40s/it] 739it [16:01, 1.40s/it] 740it [16:02, 1.40s/it] 741it [16:03, 1.40s/it] 742it [16:05, 1.39s/it] 743it [16:06, 1.39s/it] 744it [16:08, 1.40s/it] 745it [16:09, 1.40s/it] 746it [16:10, 1.41s/it] 747it [16:12, 1.41s/it] 748it [16:13, 1.41s/it] 749it [16:15, 1.41s/it] 750it [16:16, 1.41s/it] 751it [16:18, 1.41s/it] 752it [16:19, 1.41s/it] 753it [16:20, 1.41s/it] 754it [16:22, 1.41s/it] 755it [16:23, 1.41s/it] 756it [16:25, 1.40s/it] 757it [16:26, 1.40s/it] 758it [16:27, 1.39s/it] 759it [16:29, 1.39s/it] 760it [16:30, 1.38s/it] 761it [16:31, 1.39s/it] 762it [16:33, 1.39s/it] 763it [16:34, 1.39s/it] 764it [16:36, 1.39s/it] 765it [16:37, 1.39s/it] 766it [16:38, 1.39s/it] 767it [16:40, 1.38s/it] 768it [16:41, 1.38s/it] 769it [16:43, 1.38s/it] 770it [16:44, 1.38s/it] 771it [16:45, 1.38s/it] 772it [16:47, 1.38s/it] 773it [16:48, 1.38s/it] 774it [16:49, 1.38s/it] 775it [16:51, 1.38s/it] 776it [16:52, 1.38s/it] 777it [16:54, 1.38s/it] 778it [16:55, 1.38s/it] 779it [16:56, 1.38s/it] 780it [16:58, 1.38s/it] 781it [16:59, 1.38s/it] 782it [17:00, 1.38s/it] 783it [17:02, 1.37s/it] 784it [17:03, 1.38s/it] 785it [17:05, 1.38s/it] 786it [17:06, 1.38s/it] 787it [17:07, 1.38s/it] 788it [17:09, 1.38s/it] 789it [17:10, 1.38s/it] 790it [17:11, 1.38s/it] 791it [17:13, 1.38s/it] 792it [17:14, 1.38s/it] 793it [17:16, 1.37s/it] 794it [17:17, 1.37s/it] 795it [17:18, 1.37s/it] 796it [17:20, 1.38s/it] 797it [17:21, 1.38s/it] 798it [17:23, 1.38s/it] 799it [17:24, 1.38s/it] 800it [17:25, 1.38s/it] 801it [17:27, 1.38s/it] 802it [17:28, 1.38s/it] 803it [17:29, 1.38s/it] 804it [17:31, 1.39s/it] 805it [17:32, 1.39s/it] 806it [17:34, 1.38s/it] 807it [17:35, 1.38s/it] 808it [17:36, 1.39s/it] 809it [17:38, 1.38s/it] 810it [17:39, 1.38s/it] 811it [17:40, 1.38s/it] 812it [17:42, 1.38s/it] 813it [17:43, 1.38s/it] 814it [17:45, 1.38s/it] 815it [17:46, 1.38s/it] 816it [17:47, 1.38s/it] 817it [17:49, 1.38s/it] 818it [17:50, 1.39s/it] 819it [17:52, 1.39s/it] 820it [17:53, 1.39s/it] 821it [17:54, 1.38s/it] 822it [17:56, 1.38s/it] 823it [17:57, 1.38s/it] 824it [17:58, 1.38s/it] 825it [18:00, 1.38s/it] 826it [18:01, 1.38s/it] 827it [18:03, 1.39s/it] 828it [18:04, 1.38s/it] 829it [18:05, 1.38s/it] 830it [18:07, 1.38s/it] 831it [18:08, 1.38s/it] 832it [18:10, 1.38s/it] 833it [18:11, 1.38s/it] 834it [18:12, 1.37s/it] 835it [18:14, 1.37s/it] 836it [18:15, 1.37s/it] 837it [18:16, 1.37s/it] 838it [18:18, 1.38s/it] 839it [18:19, 1.38s/it] 840it [18:20, 1.38s/it] 841it [18:22, 1.38s/it] 842it [18:23, 1.38s/it] 843it [18:25, 1.38s/it] 844it [18:26, 1.38s/it] 845it [18:27, 1.38s/it] 846it [18:29, 1.39s/it] 847it [18:30, 1.39s/it] 848it [18:32, 1.39s/it] 849it [18:33, 1.39s/it] 850it [18:34, 1.39s/it] 851it [18:36, 1.39s/it] 852it [18:37, 1.38s/it] 853it [18:39, 1.39s/it] 854it [18:40, 1.39s/it] 855it [18:41, 1.39s/it] 856it [18:43, 1.39s/it] 857it [18:44, 1.39s/it] 858it [18:45, 1.39s/it] 859it [18:47, 1.39s/it] 860it [18:48, 1.39s/it] 861it [18:50, 1.39s/it] 862it [18:51, 1.39s/it] 863it [18:52, 1.39s/it] 864it [18:54, 1.39s/it] 865it [18:55, 1.39s/it] 866it [18:57, 1.38s/it] 867it [18:58, 1.39s/it] 868it [18:59, 1.38s/it] 869it [19:01, 1.39s/it] 870it [19:02, 1.39s/it] 871it [19:04, 1.39s/it] 872it [19:05, 1.38s/it] 873it [19:06, 1.38s/it] 874it [19:08, 1.39s/it] 875it [19:09, 1.38s/it] 876it [19:10, 1.39s/it] 877it [19:12, 1.38s/it] 878it [19:13, 1.39s/it] 879it [19:15, 1.39s/it] 880it [19:16, 1.39s/it] 881it [19:17, 1.38s/it] 882it [19:19, 1.38s/it] 883it [19:20, 1.38s/it] 884it [19:22, 1.38s/it] 885it [19:23, 1.38s/it] 886it [19:24, 1.38s/it] 887it [19:26, 1.38s/it] 888it [19:27, 1.38s/it] 889it [19:28, 1.39s/it] 890it [19:30, 1.39s/it] 891it [19:31, 1.38s/it] 892it [19:33, 1.38s/it] 893it [19:34, 1.38s/it] 894it [19:35, 1.38s/it] 895it [19:37, 1.38s/it] 896it [19:38, 1.38s/it] 897it [19:39, 1.38s/it] 898it [19:41, 1.38s/it] 899it [19:42, 1.38s/it] 900it [19:44, 1.38s/it] 901it [19:45, 1.38s/it] 902it [19:46, 1.38s/it] 903it [19:48, 1.38s/it] 904it [19:49, 1.38s/it] 905it [19:50, 1.38s/it] 906it [19:52, 1.38s/it] 907it [19:53, 1.38s/it] 908it [19:55, 1.38s/it] 909it [19:56, 1.38s/it] 910it [19:57, 1.38s/it] 911it [19:59, 1.38s/it] 912it [20:00, 1.39s/it] 913it [20:02, 1.39s/it] 914it [20:03, 1.39s/it] 915it [20:04, 1.39s/it] 916it [20:06, 1.39s/it] 917it [20:07, 1.39s/it] 918it [20:09, 1.39s/it] 919it [20:10, 1.39s/it] 920it [20:11, 1.39s/it] 921it [20:13, 1.39s/it] 922it [20:14, 1.39s/it] 923it [20:15, 1.39s/it] 924it [20:17, 1.38s/it] 925it [20:18, 1.39s/it] 926it [20:20, 1.39s/it] 927it [20:21, 1.39s/it] 928it [20:22, 1.39s/it] 929it [20:24, 1.39s/it] 930it [20:25, 1.39s/it] 931it [20:27, 1.40s/it] 932it [20:28, 1.39s/it] 933it [20:29, 1.39s/it] 934it [20:31, 1.39s/it] 935it [20:32, 1.39s/it] 936it [20:34, 1.39s/it] 937it [20:35, 1.39s/it] 938it [20:36, 1.39s/it] 939it [20:38, 1.39s/it] 940it [20:39, 1.39s/it] 941it [20:41, 1.39s/it] 942it [20:42, 1.39s/it] 943it [20:43, 1.38s/it] 944it [20:45, 1.39s/it] 945it [20:46, 1.38s/it] 946it [20:47, 1.38s/it] 947it [20:49, 1.38s/it] 948it [20:50, 1.38s/it] 949it [20:52, 1.39s/it] 950it [20:53, 1.39s/it] 951it [20:54, 1.39s/it] 952it [20:56, 1.39s/it] 953it [20:57, 1.39s/it] 954it [20:59, 1.39s/it] 955it [21:00, 1.39s/it] 956it [21:01, 1.39s/it] 957it [21:03, 1.38s/it] 958it [21:04, 1.39s/it] 959it [21:05, 1.39s/it] 960it [21:07, 1.39s/it] 961it [21:08, 1.39s/it] 962it [21:10, 1.39s/it] 963it [21:11, 1.39s/it] 964it [21:12, 1.39s/it] 965it [21:14, 1.39s/it] 966it [21:15, 1.39s/it] 967it [21:17, 1.39s/it] 968it [21:18, 1.39s/it] 969it [21:19, 1.39s/it] 970it [21:21, 1.39s/it] 971it [21:22, 1.39s/it] 972it [21:23, 1.38s/it] 973it [21:25, 1.38s/it] 974it [21:26, 1.38s/it] 975it [21:28, 1.38s/it] 976it [21:29, 1.38s/it] 977it [21:30, 1.38s/it] 978it [21:32, 1.37s/it] 979it [21:33, 1.38s/it] 980it [21:34, 1.38s/it] 981it [21:36, 1.38s/it] 982it [21:37, 1.38s/it] 983it [21:39, 1.38s/it] 984it [21:40, 1.37s/it] 985it [21:41, 1.37s/it] 986it [21:43, 1.37s/it] 987it [21:44, 1.37s/it] 988it [21:45, 1.37s/it] 989it [21:47, 1.37s/it] 990it [21:48, 1.37s/it] 991it [21:50, 1.37s/it] 992it [21:51, 1.37s/it] 993it [21:52, 1.37s/it] 994it [21:54, 1.37s/it] 995it [21:55, 1.37s/it] 996it [21:56, 1.38s/it] 997it [21:58, 1.39s/it] 998it [21:59, 1.39s/it] 999it [22:01, 1.40s/it] 1000it [22:02, 1.40s/it] 1000it [22:02, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:03.134320 diff --git a/chunked/d4-dock_023.csv.gz b/chunked/d4-dock_023.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..f9dbbd22228ed38b0cb516bddc8615f308485ba1 --- /dev/null +++ b/chunked/d4-dock_023.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2bd86417cfa5802832b464a4f05f8589a84970359d9043214473f4cb45d2e39c +size 35142170 diff --git a/chunked/d4-dock_023.log b/chunked/d4-dock_023.log new file mode 100644 index 0000000000000000000000000000000000000000..d4db1eea9e96618c89df87f0868adfac1ccad734 --- /dev/null +++ b/chunked/d4-dock_023.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.41s/it] 2it [00:02, 1.41s/it] 3it [00:04, 1.41s/it] 4it [00:05, 1.41s/it] 5it [00:07, 1.40s/it] 6it [00:08, 1.40s/it] 7it [00:09, 1.40s/it] 8it [00:11, 1.40s/it] 9it [00:12, 1.40s/it] 10it [00:14, 1.40s/it] 11it [00:15, 1.39s/it] 12it [00:16, 1.39s/it] 13it [00:18, 1.39s/it] 14it [00:19, 1.39s/it] 15it [00:20, 1.39s/it] 16it [00:22, 1.39s/it] 17it [00:23, 1.39s/it] 18it [00:25, 1.39s/it] 19it [00:26, 1.39s/it] 20it [00:27, 1.39s/it] 21it [00:29, 1.39s/it] 22it [00:30, 1.39s/it] 23it [00:32, 1.39s/it] 24it [00:33, 1.39s/it] 25it [00:34, 1.39s/it] 26it [00:36, 1.39s/it] 27it [00:37, 1.39s/it] 28it [00:38, 1.38s/it] 29it [00:40, 1.38s/it] 30it [00:41, 1.38s/it] 31it [00:43, 1.38s/it] 32it [00:44, 1.38s/it] 33it [00:45, 1.38s/it] 34it [00:47, 1.38s/it] 35it [00:48, 1.38s/it] 36it [00:50, 1.37s/it] 37it [00:51, 1.37s/it] 38it 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1.36s/it] 996it [22:40, 1.37s/it] 997it [22:41, 1.37s/it] 998it [22:43, 1.37s/it] 999it [22:44, 1.36s/it] 1000it [22:45, 1.36s/it] 1000it [22:45, 1.37s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:46.552937 diff --git a/chunked/d4-dock_024.csv.gz b/chunked/d4-dock_024.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..2e6f1f5e8e3826c1fd03dba089f4981742a2cae9 --- /dev/null +++ b/chunked/d4-dock_024.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eac8360fc37ef31000a86a4fc4a6207061b98da3ae64a19ab4aa2d811c6f3748 +size 36066197 diff --git a/chunked/d4-dock_024.log b/chunked/d4-dock_024.log new file mode 100644 index 0000000000000000000000000000000000000000..73a767be6cbf12a07b9eb1bd03136213a00b1b5d --- /dev/null +++ b/chunked/d4-dock_024.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.38s/it] 3it [00:04, 1.37s/it] 4it [00:05, 1.36s/it] 5it [00:06, 1.36s/it] 6it [00:08, 1.36s/it] 7it [00:09, 1.36s/it] 8it [00:10, 1.36s/it] 9it [00:12, 1.36s/it] 10it [00:13, 1.36s/it] 11it [00:14, 1.36s/it] 12it [00:16, 1.36s/it] 13it [00:17, 1.36s/it] 14it [00:19, 1.36s/it] 15it [00:20, 1.36s/it] 16it [00:21, 1.36s/it] 17it [00:23, 1.36s/it] 18it [00:24, 1.36s/it] 19it [00:25, 1.35s/it] 20it [00:27, 1.36s/it] 21it [00:28, 1.35s/it] 22it [00:29, 1.35s/it] 23it [00:31, 1.35s/it] 24it [00:32, 1.35s/it] 25it [00:33, 1.34s/it] 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[21:21, 1.36s/it] 943it [21:22, 1.36s/it] 944it [21:23, 1.36s/it] 945it [21:25, 1.36s/it] 946it [21:26, 1.36s/it] 947it [21:27, 1.36s/it] 948it [21:29, 1.36s/it] 949it [21:30, 1.36s/it] 950it [21:32, 1.36s/it] 951it [21:33, 1.36s/it] 952it [21:34, 1.36s/it] 953it [21:36, 1.36s/it] 954it [21:37, 1.36s/it] 955it [21:38, 1.36s/it] 956it [21:40, 1.35s/it] 957it [21:41, 1.35s/it] 958it [21:42, 1.35s/it] 959it [21:44, 1.36s/it] 960it [21:45, 1.36s/it] 961it [21:46, 1.36s/it] 962it [21:48, 1.36s/it] 963it [21:49, 1.36s/it] 964it [21:51, 1.37s/it] 965it [21:52, 1.36s/it] 966it [21:53, 1.37s/it] 967it [21:55, 1.37s/it] 968it [21:56, 1.37s/it] 969it [21:57, 1.38s/it] 970it [21:59, 1.38s/it] 971it [22:00, 1.38s/it] 972it [22:02, 1.38s/it] 973it [22:03, 1.38s/it] 974it [22:04, 1.38s/it] 975it [22:06, 1.38s/it] 976it [22:07, 1.38s/it] 977it [22:08, 1.38s/it] 978it [22:10, 1.37s/it] 979it [22:11, 1.38s/it] 980it [22:13, 1.37s/it] 981it [22:14, 1.37s/it] 982it [22:15, 1.37s/it] 983it [22:17, 1.37s/it] 984it [22:18, 1.36s/it] 985it [22:19, 1.36s/it] 986it [22:21, 1.36s/it] 987it [22:22, 1.36s/it] 988it [22:23, 1.36s/it] 989it [22:25, 1.36s/it] 990it [22:26, 1.36s/it] 991it [22:28, 1.35s/it] 992it [22:29, 1.36s/it] 993it [22:30, 1.36s/it] 994it [22:32, 1.36s/it] 995it [22:33, 1.35s/it] 996it [22:34, 1.34s/it] 997it [22:36, 1.34s/it] 998it [22:37, 1.34s/it] 999it [22:38, 1.33s/it] 1000it [22:40, 1.33s/it] 1000it [22:40, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:40.684542 diff --git a/chunked/d4-dock_025.csv.gz b/chunked/d4-dock_025.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..c2f53e0dbfd35960bf50b2b8b4ed68187f02ba86 --- /dev/null +++ b/chunked/d4-dock_025.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e3214db1e9f0eae6a1fcccb2559ad406a0ba089055e88ec496e48af8f9f43ef9 +size 35738519 diff --git a/chunked/d4-dock_025.log b/chunked/d4-dock_025.log new file mode 100644 index 0000000000000000000000000000000000000000..d1e575e82e09aa9cf988e9de63b8c72339286a44 --- /dev/null +++ b/chunked/d4-dock_025.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:02, 1.39s/it] 3it [00:04, 1.40s/it] 4it [00:05, 1.40s/it] 5it [00:06, 1.40s/it] 6it [00:08, 1.40s/it] 7it [00:09, 1.40s/it] 8it [00:11, 1.40s/it] 9it [00:12, 1.40s/it] 10it [00:13, 1.40s/it] 11it [00:15, 1.41s/it] 12it [00:16, 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[15:50, 1.41s/it] 681it [15:51, 1.41s/it] 682it [15:53, 1.41s/it] 683it [15:54, 1.41s/it] 684it [15:55, 1.40s/it] 685it [15:57, 1.40s/it] 686it [15:58, 1.40s/it] 687it [16:00, 1.40s/it] 688it [16:01, 1.40s/it] 689it [16:02, 1.39s/it] 690it [16:04, 1.39s/it] 691it [16:05, 1.39s/it] 692it [16:06, 1.40s/it] 693it [16:08, 1.39s/it] 694it [16:09, 1.39s/it] 695it [16:11, 1.39s/it] 696it [16:12, 1.39s/it] 697it [16:13, 1.40s/it] 698it [16:15, 1.40s/it] 699it [16:16, 1.40s/it] 700it [16:18, 1.40s/it] 701it [16:19, 1.40s/it] 702it [16:20, 1.40s/it] 703it [16:22, 1.40s/it] 704it [16:23, 1.40s/it] 705it [16:25, 1.40s/it] 706it [16:26, 1.40s/it] 707it [16:27, 1.39s/it] 708it [16:29, 1.39s/it] 709it [16:30, 1.40s/it] 710it [16:32, 1.40s/it] 711it [16:33, 1.40s/it] 712it [16:34, 1.40s/it] 713it [16:36, 1.40s/it] 714it [16:37, 1.40s/it] 715it [16:39, 1.41s/it] 716it [16:40, 1.40s/it] 717it [16:41, 1.40s/it] 718it [16:43, 1.40s/it] 719it [16:44, 1.40s/it] 720it [16:46, 1.39s/it] 721it [16:47, 1.39s/it] 722it [16:48, 1.39s/it] 723it [16:50, 1.39s/it] 724it [16:51, 1.39s/it] 725it [16:53, 1.39s/it] 726it [16:54, 1.39s/it] 727it [16:55, 1.39s/it] 728it [16:57, 1.39s/it] 729it [16:58, 1.39s/it] 730it [16:59, 1.39s/it] 731it [17:01, 1.38s/it] 732it [17:02, 1.38s/it] 733it [17:04, 1.38s/it] 734it [17:05, 1.38s/it] 735it [17:06, 1.38s/it] 736it [17:08, 1.38s/it] 737it [17:09, 1.38s/it] 738it [17:11, 1.38s/it] 739it [17:12, 1.38s/it] 740it [17:13, 1.38s/it] 741it [17:15, 1.39s/it] 742it [17:16, 1.39s/it] 743it [17:17, 1.39s/it] 744it [17:19, 1.39s/it] 745it [17:20, 1.39s/it] 746it [17:22, 1.39s/it] 747it [17:23, 1.39s/it] 748it [17:24, 1.39s/it] 749it [17:26, 1.40s/it] 750it [17:27, 1.40s/it] 751it [17:29, 1.40s/it] 752it [17:30, 1.40s/it] 753it [17:31, 1.40s/it] 754it [17:33, 1.40s/it] 755it [17:34, 1.40s/it] 756it [17:36, 1.40s/it] 757it [17:37, 1.40s/it] 758it [17:38, 1.40s/it] 759it [17:40, 1.40s/it] 760it [17:41, 1.40s/it] 761it [17:43, 1.40s/it] 762it [17:44, 1.40s/it] 763it [17:45, 1.40s/it] 764it [17:47, 1.40s/it] 765it [17:48, 1.40s/it] 766it [17:50, 1.40s/it] 767it [17:51, 1.40s/it] 768it [17:52, 1.40s/it] 769it [17:54, 1.40s/it] 770it [17:55, 1.40s/it] 771it [17:57, 1.40s/it] 772it [17:58, 1.40s/it] 773it [17:59, 1.40s/it] 774it [18:01, 1.40s/it] 775it [18:02, 1.41s/it] 776it [18:04, 1.41s/it] 777it [18:05, 1.40s/it] 778it [18:06, 1.41s/it] 779it [18:08, 1.40s/it] 780it [18:09, 1.40s/it] 781it [18:11, 1.40s/it] 782it [18:12, 1.41s/it] 783it [18:14, 1.41s/it] 784it [18:15, 1.41s/it] 785it [18:16, 1.41s/it] 786it [18:18, 1.41s/it] 787it [18:19, 1.40s/it] 788it [18:21, 1.40s/it] 789it [18:22, 1.40s/it] 790it [18:23, 1.41s/it] 791it [18:25, 1.41s/it] 792it [18:26, 1.41s/it] 793it [18:28, 1.42s/it] 794it [18:29, 1.41s/it] 795it [18:30, 1.41s/it] 796it [18:32, 1.41s/it] 797it [18:33, 1.41s/it] 798it [18:35, 1.41s/it] 799it [18:36, 1.42s/it] 800it [18:38, 1.42s/it] 801it [18:39, 1.42s/it] 802it [18:40, 1.42s/it] 803it [18:42, 1.42s/it] 804it [18:43, 1.42s/it] 805it [18:45, 1.42s/it] 806it [18:46, 1.42s/it] 807it [18:47, 1.42s/it] 808it [18:49, 1.42s/it] 809it [18:50, 1.42s/it] 810it [18:52, 1.42s/it] 811it [18:53, 1.42s/it] 812it [18:55, 1.41s/it] 813it [18:56, 1.41s/it] 814it [18:57, 1.40s/it] 815it [18:59, 1.40s/it] 816it [19:00, 1.41s/it] 817it [19:02, 1.41s/it] 818it [19:03, 1.41s/it] 819it [19:04, 1.41s/it] 820it [19:06, 1.41s/it] 821it [19:07, 1.41s/it] 822it [19:09, 1.41s/it] 823it [19:10, 1.41s/it] 824it [19:11, 1.41s/it] 825it [19:13, 1.41s/it] 826it [19:14, 1.41s/it] 827it [19:16, 1.42s/it] 828it [19:17, 1.42s/it] 829it [19:18, 1.42s/it] 830it [19:20, 1.42s/it] 831it [19:21, 1.41s/it] 832it [19:23, 1.42s/it] 833it [19:24, 1.41s/it] 834it [19:26, 1.41s/it] 835it [19:27, 1.41s/it] 836it [19:28, 1.41s/it] 837it [19:30, 1.41s/it] 838it [19:31, 1.41s/it] 839it [19:33, 1.40s/it] 840it [19:34, 1.41s/it] 841it [19:35, 1.40s/it] 842it [19:37, 1.40s/it] 843it [19:38, 1.40s/it] 844it [19:40, 1.40s/it] 845it [19:41, 1.40s/it] 846it 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1.41s/it] 888it [20:41, 1.41s/it] 889it [20:43, 1.41s/it] 890it [20:44, 1.41s/it] 891it [20:46, 1.41s/it] 892it [20:47, 1.41s/it] 893it [20:48, 1.41s/it] 894it [20:50, 1.41s/it] 895it [20:51, 1.41s/it] 896it [20:53, 1.41s/it] 897it [20:54, 1.41s/it] 898it [20:55, 1.41s/it] 899it [20:57, 1.41s/it] 900it [20:58, 1.41s/it] 901it [21:00, 1.41s/it] 902it [21:01, 1.42s/it] 903it [21:02, 1.42s/it] 904it [21:04, 1.41s/it] 905it [21:05, 1.41s/it] 906it [21:07, 1.41s/it] 907it [21:08, 1.41s/it] 908it [21:10, 1.41s/it] 909it [21:11, 1.41s/it] 910it [21:12, 1.41s/it] 911it [21:14, 1.41s/it] 912it [21:15, 1.41s/it] 913it [21:17, 1.41s/it] 914it [21:18, 1.41s/it] 915it [21:19, 1.41s/it] 916it [21:21, 1.41s/it] 917it [21:22, 1.41s/it] 918it [21:24, 1.41s/it] 919it [21:25, 1.41s/it] 920it [21:26, 1.41s/it] 921it [21:28, 1.40s/it] 922it [21:29, 1.41s/it] 923it [21:31, 1.41s/it] 924it [21:32, 1.41s/it] 925it [21:33, 1.41s/it] 926it [21:35, 1.40s/it] 927it [21:36, 1.40s/it] 928it [21:38, 1.40s/it] 929it [21:39, 1.40s/it] 930it [21:40, 1.40s/it] 931it [21:42, 1.39s/it] 932it [21:43, 1.39s/it] 933it [21:45, 1.39s/it] 934it [21:46, 1.39s/it] 935it [21:47, 1.39s/it] 936it [21:49, 1.39s/it] 937it [21:50, 1.39s/it] 938it [21:52, 1.38s/it] 939it [21:53, 1.38s/it] 940it [21:54, 1.38s/it] 941it [21:56, 1.38s/it] 942it [21:57, 1.38s/it] 943it [21:58, 1.38s/it] 944it [22:00, 1.37s/it] 945it [22:01, 1.38s/it] 946it [22:03, 1.38s/it] 947it [22:04, 1.38s/it] 948it [22:05, 1.38s/it] 949it [22:07, 1.38s/it] 950it [22:08, 1.38s/it] 951it [22:09, 1.37s/it] 952it [22:11, 1.37s/it] 953it [22:12, 1.38s/it] 954it [22:14, 1.38s/it] 955it [22:15, 1.38s/it] 956it [22:16, 1.38s/it] 957it [22:18, 1.38s/it] 958it [22:19, 1.38s/it] 959it [22:20, 1.38s/it] 960it [22:22, 1.38s/it] 961it [22:23, 1.38s/it] 962it [22:25, 1.38s/it] 963it [22:26, 1.38s/it] 964it [22:27, 1.37s/it] 965it [22:29, 1.37s/it] 966it [22:30, 1.38s/it] 967it [22:31, 1.38s/it] 968it [22:33, 1.38s/it] 969it [22:34, 1.38s/it] 970it [22:36, 1.38s/it] 971it [22:37, 1.38s/it] 972it [22:38, 1.38s/it] 973it [22:40, 1.38s/it] 974it [22:41, 1.38s/it] 975it [22:42, 1.37s/it] 976it [22:44, 1.37s/it] 977it [22:45, 1.37s/it] 978it [22:47, 1.37s/it] 979it [22:48, 1.37s/it] 980it [22:49, 1.37s/it] 981it [22:51, 1.37s/it] 982it [22:52, 1.38s/it] 983it [22:53, 1.38s/it] 984it [22:55, 1.39s/it] 985it [22:56, 1.39s/it] 986it [22:58, 1.39s/it] 987it [22:59, 1.39s/it] 988it [23:00, 1.39s/it] 989it [23:02, 1.39s/it] 990it [23:03, 1.38s/it] 991it [23:05, 1.38s/it] 992it [23:06, 1.37s/it] 993it [23:07, 1.37s/it] 994it [23:09, 1.37s/it] 995it [23:10, 1.37s/it] 996it [23:11, 1.37s/it] 997it [23:13, 1.36s/it] 998it [23:14, 1.36s/it] 999it [23:15, 1.37s/it] 1000it [23:17, 1.36s/it] 1000it [23:17, 1.40s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:17.856696 diff --git a/chunked/d4-dock_026.csv.gz b/chunked/d4-dock_026.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..eeeb6f85985e2ae88035f4ab7d8c3dff83014185 --- /dev/null +++ b/chunked/d4-dock_026.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5db35b03a79f2993208f98fb78ee50c01e528ed1caba62d8e8a8e6def8fed307 +size 35393726 diff --git a/chunked/d4-dock_026.log b/chunked/d4-dock_026.log new file mode 100644 index 0000000000000000000000000000000000000000..97103d79c8ecc5364ad8ae175c8561d711664d91 --- /dev/null +++ b/chunked/d4-dock_026.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.35s/it] 2it [00:02, 1.34s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.35s/it] 5it [00:06, 1.35s/it] 6it [00:08, 1.35s/it] 7it [00:09, 1.35s/it] 8it [00:10, 1.35s/it] 9it [00:12, 1.35s/it] 10it [00:13, 1.34s/it] 11it [00:14, 1.34s/it] 12it [00:16, 1.35s/it] 13it [00:17, 1.34s/it] 14it [00:18, 1.34s/it] 15it [00:20, 1.35s/it] 16it [00:21, 1.35s/it] 17it [00:22, 1.35s/it] 18it [00:24, 1.35s/it] 19it [00:25, 1.34s/it] 20it [00:26, 1.34s/it] 21it [00:28, 1.34s/it] 22it [00:29, 1.33s/it] 23it [00:30, 1.33s/it] 24it [00:32, 1.33s/it] 25it [00:33, 1.33s/it] 26it [00:34, 1.33s/it] 27it [00:36, 1.33s/it] 28it [00:37, 1.33s/it] 29it [00:38, 1.33s/it] 30it [00:40, 1.33s/it] 31it [00:41, 1.33s/it] 32it [00:42, 1.33s/it] 33it [00:44, 1.33s/it] 34it [00:45, 1.33s/it] 35it [00:46, 1.32s/it] 36it [00:48, 1.32s/it] 37it [00:49, 1.32s/it] 38it [00:50, 1.32s/it] 39it [00:52, 1.32s/it] 40it [00:53, 1.32s/it] 41it [00:54, 1.32s/it] 42it [00:56, 1.32s/it] 43it [00:57, 1.32s/it] 44it [00:58, 1.32s/it] 45it [01:00, 1.32s/it] 46it [01:01, 1.32s/it] 47it [01:02, 1.32s/it] 48it [01:04, 1.32s/it] 49it [01:05, 1.32s/it] 50it [01:06, 1.32s/it] 51it [01:07, 1.32s/it] 52it [01:09, 1.32s/it] 53it [01:10, 1.32s/it] 54it [01:11, 1.32s/it] 55it [01:13, 1.32s/it] 56it [01:14, 1.32s/it] 57it [01:15, 1.32s/it] 58it [01:17, 1.32s/it] 59it [01:18, 1.32s/it] 60it [01:19, 1.33s/it] 61it [01:21, 1.33s/it] 62it [01:22, 1.34s/it] 63it [01:23, 1.35s/it] 64it [01:25, 1.35s/it] 65it [01:26, 1.35s/it] 66it [01:27, 1.35s/it] 67it [01:29, 1.35s/it] 68it [01:30, 1.34s/it] 69it [01:31, 1.34s/it] 70it [01:33, 1.34s/it] 71it [01:34, 1.34s/it] 72it [01:35, 1.34s/it] 73it [01:37, 1.33s/it] 74it [01:38, 1.34s/it] 75it [01:40, 1.34s/it] 76it [01:41, 1.34s/it] 77it [01:42, 1.34s/it] 78it [01:44, 1.34s/it] 79it [01:45, 1.34s/it] 80it [01:46, 1.34s/it] 81it [01:48, 1.35s/it] 82it [01:49, 1.36s/it] 83it [01:50, 1.36s/it] 84it [01:52, 1.36s/it] 85it [01:53, 1.36s/it] 86it [01:54, 1.36s/it] 87it [01:56, 1.35s/it] 88it [01:57, 1.36s/it] 89it [01:58, 1.36s/it] 90it [02:00, 1.35s/it] 91it [02:01, 1.35s/it] 92it [02:03, 1.35s/it] 93it [02:04, 1.35s/it] 94it [02:05, 1.35s/it] 95it [02:07, 1.35s/it] 96it [02:08, 1.35s/it] 97it [02:09, 1.35s/it] 98it [02:11, 1.35s/it] 99it [02:12, 1.35s/it] 100it [02:13, 1.35s/it] 101it [02:15, 1.34s/it] 102it [02:16, 1.34s/it] 103it [02:17, 1.34s/it] 104it [02:19, 1.35s/it] 105it [02:20, 1.34s/it] 106it [02:21, 1.34s/it] 107it [02:23, 1.34s/it] 108it [02:24, 1.35s/it] 109it [02:25, 1.35s/it] 110it [02:27, 1.36s/it] 111it [02:28, 1.36s/it] 112it [02:30, 1.36s/it] 113it [02:31, 1.37s/it] 114it [02:32, 1.37s/it] 115it [02:34, 1.38s/it] 116it [02:35, 1.38s/it] 117it [02:36, 1.38s/it] 118it [02:38, 1.38s/it] 119it [02:39, 1.38s/it] 120it [02:41, 1.38s/it] 121it [02:42, 1.38s/it] 122it [02:43, 1.38s/it] 123it [02:45, 1.37s/it] 124it [02:46, 1.37s/it] 125it [02:47, 1.38s/it] 126it [02:49, 1.38s/it] 127it [02:50, 1.38s/it] 128it [02:52, 1.37s/it] 129it [02:53, 1.37s/it] 130it [02:54, 1.37s/it] 131it [02:56, 1.37s/it] 132it [02:57, 1.37s/it] 133it [02:58, 1.37s/it] 134it [03:00, 1.37s/it] 135it [03:01, 1.37s/it] 136it [03:03, 1.37s/it] 137it [03:04, 1.37s/it] 138it [03:05, 1.37s/it] 139it [03:07, 1.37s/it] 140it [03:08, 1.36s/it] 141it [03:09, 1.36s/it] 142it [03:11, 1.36s/it] 143it [03:12, 1.36s/it] 144it [03:13, 1.35s/it] 145it [03:15, 1.35s/it] 146it [03:16, 1.36s/it] 147it [03:17, 1.36s/it] 148it [03:19, 1.36s/it] 149it [03:20, 1.36s/it] 150it [03:22, 1.36s/it] 151it [03:23, 1.36s/it] 152it [03:24, 1.36s/it] 153it [03:26, 1.36s/it] 154it [03:27, 1.36s/it] 155it [03:28, 1.36s/it] 156it [03:30, 1.36s/it] 157it [03:31, 1.36s/it] 158it [03:32, 1.36s/it] 159it [03:34, 1.35s/it] 160it [03:35, 1.35s/it] 161it [03:36, 1.35s/it] 162it [03:38, 1.35s/it] 163it [03:39, 1.35s/it] 164it [03:41, 1.35s/it] 165it [03:42, 1.35s/it] 166it [03:43, 1.36s/it] 167it [03:45, 1.35s/it] 168it [03:46, 1.36s/it] 169it [03:47, 1.36s/it] 170it [03:49, 1.36s/it] 171it [03:50, 1.36s/it] 172it [03:51, 1.37s/it] 173it [03:53, 1.37s/it] 174it [03:54, 1.36s/it] 175it [03:55, 1.36s/it] 176it [03:57, 1.37s/it] 177it [03:58, 1.37s/it] 178it [04:00, 1.37s/it] 179it [04:01, 1.36s/it] 180it [04:02, 1.36s/it] 181it [04:04, 1.36s/it] 182it [04:05, 1.36s/it] 183it [04:06, 1.36s/it] 184it [04:08, 1.36s/it] 185it [04:09, 1.36s/it] 186it [04:10, 1.36s/it] 187it [04:12, 1.36s/it] 188it [04:13, 1.36s/it] 189it [04:15, 1.36s/it] 190it [04:16, 1.36s/it] 191it [04:17, 1.36s/it] 192it [04:19, 1.36s/it] 193it [04:20, 1.36s/it] 194it [04:21, 1.36s/it] 195it [04:23, 1.36s/it] 196it [04:24, 1.36s/it] 197it [04:25, 1.37s/it] 198it [04:27, 1.37s/it] 199it [04:28, 1.37s/it] 200it [04:30, 1.37s/it] 201it [04:31, 1.37s/it] 202it [04:32, 1.37s/it] 203it [04:34, 1.36s/it] 204it [04:35, 1.37s/it] 205it [04:36, 1.36s/it] 206it [04:38, 1.36s/it] 207it [04:39, 1.36s/it] 208it [04:41, 1.36s/it] 209it [04:42, 1.37s/it] 210it [04:43, 1.36s/it] 211it [04:45, 1.36s/it] 212it [04:46, 1.35s/it] 213it [04:47, 1.35s/it] 214it [04:49, 1.35s/it] 215it [04:50, 1.35s/it] 216it [04:51, 1.35s/it] 217it [04:53, 1.35s/it] 218it [04:54, 1.35s/it] 219it [04:55, 1.34s/it] 220it [04:57, 1.34s/it] 221it [04:58, 1.34s/it] 222it [04:59, 1.34s/it] 223it [05:01, 1.33s/it] 224it [05:02, 1.33s/it] 225it [05:03, 1.33s/it] 226it [05:05, 1.33s/it] 227it [05:06, 1.33s/it] 228it [05:07, 1.33s/it] 229it [05:09, 1.33s/it] 230it [05:10, 1.33s/it] 231it [05:11, 1.33s/it] 232it [05:13, 1.33s/it] 233it [05:14, 1.33s/it] 234it [05:15, 1.33s/it] 235it [05:17, 1.33s/it] 236it [05:18, 1.33s/it] 237it [05:19, 1.33s/it] 238it [05:21, 1.34s/it] 239it [05:22, 1.35s/it] 240it [05:23, 1.35s/it] 241it [05:25, 1.35s/it] 242it [05:26, 1.35s/it] 243it [05:27, 1.36s/it] 244it [05:29, 1.36s/it] 245it [05:30, 1.36s/it] 246it [05:31, 1.36s/it] 247it [05:33, 1.36s/it] 248it [05:34, 1.36s/it] 249it [05:36, 1.36s/it] 250it [05:37, 1.36s/it] 251it [05:38, 1.37s/it] 252it [05:40, 1.37s/it] 253it [05:41, 1.37s/it] 254it [05:42, 1.37s/it] 255it [05:44, 1.36s/it] 256it [05:45, 1.36s/it] 257it [05:47, 1.37s/it] 258it [05:48, 1.36s/it] 259it [05:49, 1.36s/it] 260it [05:51, 1.36s/it] 261it [05:52, 1.36s/it] 262it [05:53, 1.36s/it] 263it [05:55, 1.36s/it] 264it [05:56, 1.37s/it] 265it [05:57, 1.37s/it] 266it [05:59, 1.37s/it] 267it [06:00, 1.37s/it] 268it [06:02, 1.37s/it] 269it [06:03, 1.36s/it] 270it [06:04, 1.36s/it] 271it [06:06, 1.36s/it] 272it [06:07, 1.36s/it] 273it [06:08, 1.36s/it] 274it [06:10, 1.36s/it] 275it [06:11, 1.36s/it] 276it [06:12, 1.36s/it] 277it [06:14, 1.36s/it] 278it [06:15, 1.36s/it] 279it [06:16, 1.36s/it] 280it [06:18, 1.36s/it] 281it [06:19, 1.38s/it] 282it [06:21, 1.38s/it] 283it [06:22, 1.37s/it] 284it [06:23, 1.37s/it] 285it [06:25, 1.36s/it] 286it [06:26, 1.36s/it] 287it [06:27, 1.36s/it] 288it [06:29, 1.36s/it] 289it [06:30, 1.36s/it] 290it [06:32, 1.37s/it] 291it [06:33, 1.38s/it] 292it [06:34, 1.38s/it] 293it [06:36, 1.37s/it] 294it [06:37, 1.37s/it] 295it [06:38, 1.36s/it] 296it [06:40, 1.36s/it] 297it [06:41, 1.35s/it] 298it [06:42, 1.35s/it] 299it [06:44, 1.35s/it] 300it [06:45, 1.35s/it] 301it [06:46, 1.35s/it] 302it [06:48, 1.35s/it] 303it [06:49, 1.35s/it] 304it [06:51, 1.35s/it] 305it [06:52, 1.35s/it] 306it [06:53, 1.35s/it] 307it [06:55, 1.34s/it] 308it [06:56, 1.34s/it] 309it [06:57, 1.34s/it] 310it [06:59, 1.35s/it] 311it [07:00, 1.34s/it] 312it [07:01, 1.34s/it] 313it [07:03, 1.35s/it] 314it [07:04, 1.35s/it] 315it [07:05, 1.34s/it] 316it [07:07, 1.35s/it] 317it [07:08, 1.35s/it] 318it [07:09, 1.35s/it] 319it [07:11, 1.35s/it] 320it [07:12, 1.35s/it] 321it [07:13, 1.34s/it] 322it [07:15, 1.34s/it] 323it [07:16, 1.34s/it] 324it [07:17, 1.34s/it] 325it [07:19, 1.34s/it] 326it [07:20, 1.35s/it] 327it [07:21, 1.35s/it] 328it [07:23, 1.34s/it] 329it [07:24, 1.34s/it] 330it [07:25, 1.35s/it] 331it [07:27, 1.34s/it] 332it [07:28, 1.34s/it] 333it [07:29, 1.34s/it] 334it [07:31, 1.35s/it] 335it [07:32, 1.34s/it] 336it [07:34, 1.35s/it] 337it [07:35, 1.35s/it] 338it [07:36, 1.35s/it] 339it [07:38, 1.35s/it] 340it [07:39, 1.35s/it] 341it [07:40, 1.35s/it] 342it [07:42, 1.36s/it] 343it [07:43, 1.36s/it] 344it [07:44, 1.36s/it] 345it [07:46, 1.36s/it] 346it [07:47, 1.36s/it] 347it [07:49, 1.37s/it] 348it [07:50, 1.37s/it] 349it [07:51, 1.36s/it] 350it [07:53, 1.36s/it] 351it [07:54, 1.36s/it] 352it [07:55, 1.36s/it] 353it [07:57, 1.35s/it] 354it [07:58, 1.35s/it] 355it [07:59, 1.35s/it] 356it [08:01, 1.35s/it] 357it [08:02, 1.35s/it] 358it [08:03, 1.35s/it] 359it [08:05, 1.34s/it] 360it [08:06, 1.35s/it] 361it [08:07, 1.34s/it] 362it [08:09, 1.34s/it] 363it [08:10, 1.34s/it] 364it [08:11, 1.34s/it] 365it [08:13, 1.34s/it] 366it [08:14, 1.34s/it] 367it [08:15, 1.34s/it] 368it [08:17, 1.34s/it] 369it [08:18, 1.34s/it] 370it [08:19, 1.34s/it] 371it [08:21, 1.34s/it] 372it [08:22, 1.34s/it] 373it [08:23, 1.33s/it] 374it [08:25, 1.34s/it] 375it [08:26, 1.33s/it] 376it [08:27, 1.33s/it] 377it [08:29, 1.33s/it] 378it [08:30, 1.33s/it] 379it [08:31, 1.33s/it] 380it [08:33, 1.33s/it] 381it [08:34, 1.33s/it] 382it [08:35, 1.33s/it] 383it [08:37, 1.33s/it] 384it [08:38, 1.33s/it] 385it [08:39, 1.33s/it] 386it [08:41, 1.33s/it] 387it [08:42, 1.33s/it] 388it [08:43, 1.33s/it] 389it [08:45, 1.33s/it] 390it [08:46, 1.33s/it] 391it [08:47, 1.33s/it] 392it [08:49, 1.33s/it] 393it [08:50, 1.32s/it] 394it [08:51, 1.33s/it] 395it [08:53, 1.33s/it] 396it [08:54, 1.33s/it] 397it [08:55, 1.33s/it] 398it [08:57, 1.32s/it] 399it [08:58, 1.32s/it] 400it [08:59, 1.32s/it] 401it [09:01, 1.32s/it] 402it [09:02, 1.32s/it] 403it [09:03, 1.31s/it] 404it [09:05, 1.31s/it] 405it [09:06, 1.32s/it] 406it [09:07, 1.32s/it] 407it [09:08, 1.31s/it] 408it [09:10, 1.31s/it] 409it [09:11, 1.31s/it] 410it [09:12, 1.31s/it] 411it [09:14, 1.31s/it] 412it [09:15, 1.31s/it] 413it [09:16, 1.31s/it] 414it [09:18, 1.32s/it] 415it [09:19, 1.32s/it] 416it [09:20, 1.33s/it] 417it [09:22, 1.33s/it] 418it [09:23, 1.33s/it] 419it [09:24, 1.33s/it] 420it [09:26, 1.33s/it] 421it [09:27, 1.34s/it] 422it [09:28, 1.33s/it] 423it [09:30, 1.33s/it] 424it [09:31, 1.33s/it] 425it [09:32, 1.33s/it] 426it [09:34, 1.34s/it] 427it [09:35, 1.34s/it] 428it [09:36, 1.34s/it] 429it [09:38, 1.34s/it] 430it [09:39, 1.34s/it] 431it [09:40, 1.34s/it] 432it [09:42, 1.34s/it] 433it [09:43, 1.34s/it] 434it [09:44, 1.34s/it] 435it [09:46, 1.34s/it] 436it [09:47, 1.34s/it] 437it [09:48, 1.34s/it] 438it [09:50, 1.34s/it] 439it [09:51, 1.34s/it] 440it [09:52, 1.34s/it] 441it [09:54, 1.34s/it] 442it [09:55, 1.35s/it] 443it [09:56, 1.34s/it] 444it [09:58, 1.34s/it] 445it [09:59, 1.36s/it] 446it [10:01, 1.35s/it] 447it [10:02, 1.35s/it] 448it [10:03, 1.35s/it] 449it [10:05, 1.35s/it] 450it [10:06, 1.35s/it] 451it [10:07, 1.35s/it] 452it [10:09, 1.35s/it] 453it [10:10, 1.35s/it] 454it [10:11, 1.36s/it] 455it [10:13, 1.35s/it] 456it [10:14, 1.36s/it] 457it [10:15, 1.36s/it] 458it [10:17, 1.36s/it] 459it [10:18, 1.36s/it] 460it [10:20, 1.36s/it] 461it [10:21, 1.36s/it] 462it [10:22, 1.36s/it] 463it [10:24, 1.36s/it] 464it [10:25, 1.36s/it] 465it [10:26, 1.36s/it] 466it [10:28, 1.36s/it] 467it [10:29, 1.36s/it] 468it [10:30, 1.36s/it] 469it [10:32, 1.36s/it] 470it [10:33, 1.36s/it] 471it [10:34, 1.36s/it] 472it [10:36, 1.36s/it] 473it [10:37, 1.36s/it] 474it [10:39, 1.36s/it] 475it [10:40, 1.36s/it] 476it [10:41, 1.35s/it] 477it [10:43, 1.35s/it] 478it [10:44, 1.35s/it] 479it [10:45, 1.35s/it] 480it [10:47, 1.35s/it] 481it [10:48, 1.35s/it] 482it [10:49, 1.34s/it] 483it [10:51, 1.35s/it] 484it [10:52, 1.34s/it] 485it [10:53, 1.34s/it] 486it [10:55, 1.35s/it] 487it [10:56, 1.35s/it] 488it [10:57, 1.35s/it] 489it [10:59, 1.34s/it] 490it [11:00, 1.35s/it] 491it [11:01, 1.35s/it] 492it [11:03, 1.35s/it] 493it [11:04, 1.35s/it] 494it [11:05, 1.34s/it] 495it [11:07, 1.35s/it] 496it [11:08, 1.35s/it] 497it [11:10, 1.35s/it] 498it [11:11, 1.35s/it] 499it [11:12, 1.35s/it] 500it [11:14, 1.34s/it] 501it [11:15, 1.35s/it] 502it [11:16, 1.34s/it] 503it [11:18, 1.35s/it] 504it [11:19, 1.34s/it] 505it [11:20, 1.34s/it] 506it [11:22, 1.34s/it] 507it [11:23, 1.34s/it] 508it [11:24, 1.34s/it] 509it [11:26, 1.34s/it] 510it [11:27, 1.35s/it] 511it [11:28, 1.35s/it] 512it [11:30, 1.35s/it] 513it [11:31, 1.35s/it] 514it [11:32, 1.35s/it] 515it [11:34, 1.35s/it] 516it [11:35, 1.35s/it] 517it [11:36, 1.35s/it] 518it [11:38, 1.36s/it] 519it [11:39, 1.36s/it] 520it [11:41, 1.36s/it] 521it [11:42, 1.36s/it] 522it [11:43, 1.36s/it] 523it [11:45, 1.36s/it] 524it [11:46, 1.36s/it] 525it [11:47, 1.36s/it] 526it [11:49, 1.36s/it] 527it [11:50, 1.36s/it] 528it [11:51, 1.36s/it] 529it [11:53, 1.36s/it] 530it [11:54, 1.37s/it] 531it [11:56, 1.37s/it] 532it [11:57, 1.37s/it] 533it [11:58, 1.37s/it] 534it [12:00, 1.36s/it] 535it [12:01, 1.36s/it] 536it [12:02, 1.37s/it] 537it [12:04, 1.36s/it] 538it [12:05, 1.36s/it] 539it [12:06, 1.36s/it] 540it [12:08, 1.35s/it] 541it [12:09, 1.35s/it] 542it 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1.34s/it] 999it [22:26, 1.34s/it] 1000it [22:27, 1.34s/it] 1000it [22:27, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:28.315172 diff --git a/chunked/d4-dock_027.csv.gz b/chunked/d4-dock_027.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..e931ea8560a1835b013b1be6381dc4f1ed8bf2e6 --- /dev/null +++ b/chunked/d4-dock_027.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b4ac6f30ce86685533ea8e20a8ed29374901f1b710fecae1b1ae54ffc8dd507 +size 35384909 diff --git a/chunked/d4-dock_027.log b/chunked/d4-dock_027.log new file mode 100644 index 0000000000000000000000000000000000000000..1430b381d88de71412a6e7838a7b87946ecdfb0c --- /dev/null +++ b/chunked/d4-dock_027.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.36s/it] 4it [00:05, 1.36s/it] 5it [00:06, 1.36s/it] 6it [00:08, 1.37s/it] 7it [00:09, 1.37s/it] 8it [00:10, 1.37s/it] 9it [00:12, 1.37s/it] 10it [00:13, 1.37s/it] 11it [00:15, 1.37s/it] 12it [00:16, 1.37s/it] 13it [00:17, 1.37s/it] 14it [00:19, 1.37s/it] 15it [00:20, 1.37s/it] 16it [00:21, 1.36s/it] 17it [00:23, 1.37s/it] 18it [00:24, 1.36s/it] 19it [00:25, 1.36s/it] 20it [00:27, 1.36s/it] 21it [00:28, 1.35s/it] 22it [00:29, 1.36s/it] 23it [00:31, 1.36s/it] 24it [00:32, 1.35s/it] 25it [00:34, 1.35s/it] 26it [00:35, 1.35s/it] 27it [00:36, 1.35s/it] 28it [00:38, 1.35s/it] 29it 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1.34s/it] 987it [22:09, 1.35s/it] 988it [22:10, 1.34s/it] 989it [22:12, 1.35s/it] 990it [22:13, 1.35s/it] 991it [22:14, 1.34s/it] 992it [22:16, 1.34s/it] 993it [22:17, 1.34s/it] 994it [22:18, 1.34s/it] 995it [22:20, 1.34s/it] 996it [22:21, 1.34s/it] 997it [22:22, 1.34s/it] 998it [22:24, 1.34s/it] 999it [22:25, 1.35s/it] 1000it [22:26, 1.35s/it] 1000it [22:26, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:27.379596 diff --git a/chunked/d4-dock_028.csv.gz b/chunked/d4-dock_028.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..b2a922b20bda13489ca9be0cc23698c5fa96b0b0 --- /dev/null +++ b/chunked/d4-dock_028.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:92fca66bbdbfe24867cd31fe69feb02087b38f95f7c1d74b0a7c00d2403e40e8 +size 36463167 diff --git a/chunked/d4-dock_028.log b/chunked/d4-dock_028.log new file mode 100644 index 0000000000000000000000000000000000000000..32099870af2191e3f7886a2a919272a3df6cc88e --- /dev/null +++ b/chunked/d4-dock_028.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.36s/it] 2it [00:02, 1.35s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.36s/it] 5it [00:06, 1.35s/it] 6it [00:08, 1.35s/it] 7it [00:09, 1.35s/it] 8it [00:10, 1.36s/it] 9it [00:12, 1.36s/it] 10it [00:13, 1.36s/it] 11it [00:14, 1.36s/it] 12it [00:16, 1.36s/it] 13it [00:17, 1.36s/it] 14it [00:18, 1.36s/it] 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[21:35, 1.34s/it] 974it [21:36, 1.33s/it] 975it [21:37, 1.34s/it] 976it [21:39, 1.34s/it] 977it [21:40, 1.33s/it] 978it [21:41, 1.33s/it] 979it [21:43, 1.33s/it] 980it [21:44, 1.33s/it] 981it [21:45, 1.33s/it] 982it [21:47, 1.33s/it] 983it [21:48, 1.33s/it] 984it [21:49, 1.32s/it] 985it [21:51, 1.32s/it] 986it [21:52, 1.32s/it] 987it [21:53, 1.32s/it] 988it [21:55, 1.32s/it] 989it [21:56, 1.32s/it] 990it [21:57, 1.32s/it] 991it [21:59, 1.32s/it] 992it [22:00, 1.33s/it] 993it [22:01, 1.32s/it] 994it [22:03, 1.32s/it] 995it [22:04, 1.32s/it] 996it [22:05, 1.32s/it] 997it [22:07, 1.32s/it] 998it [22:08, 1.33s/it] 999it [22:09, 1.33s/it] 1000it [22:11, 1.33s/it] 1000it [22:11, 1.33s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:11.565892 diff --git a/chunked/d4-dock_029.csv.gz b/chunked/d4-dock_029.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..a0da06f584024384e91ec3e4c408e3e72df25c23 --- /dev/null +++ b/chunked/d4-dock_029.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:65000ffebe180455c9559560f04b781e95db8f9ef41786d11796b024b78184aa +size 36431426 diff --git a/chunked/d4-dock_029.log b/chunked/d4-dock_029.log new file mode 100644 index 0000000000000000000000000000000000000000..cc06a88e2b07e6b05e0531e92f587aa3f2d7b41b --- /dev/null +++ b/chunked/d4-dock_029.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.38s/it] 2it 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1.38s/it] 920it [21:02, 1.38s/it] 921it [21:03, 1.38s/it] 922it [21:05, 1.38s/it] 923it [21:06, 1.38s/it] 924it [21:08, 1.38s/it] 925it [21:09, 1.38s/it] 926it [21:10, 1.38s/it] 927it [21:12, 1.38s/it] 928it [21:13, 1.38s/it] 929it [21:14, 1.38s/it] 930it [21:16, 1.38s/it] 931it [21:17, 1.38s/it] 932it [21:19, 1.38s/it] 933it [21:20, 1.38s/it] 934it [21:21, 1.37s/it] 935it [21:23, 1.37s/it] 936it [21:24, 1.37s/it] 937it [21:25, 1.38s/it] 938it [21:27, 1.38s/it] 939it [21:28, 1.37s/it] 940it [21:30, 1.37s/it] 941it [21:31, 1.37s/it] 942it [21:32, 1.37s/it] 943it [21:34, 1.37s/it] 944it [21:35, 1.38s/it] 945it [21:36, 1.38s/it] 946it [21:38, 1.38s/it] 947it [21:39, 1.38s/it] 948it [21:41, 1.38s/it] 949it [21:42, 1.38s/it] 950it [21:43, 1.38s/it] 951it [21:45, 1.38s/it] 952it [21:46, 1.38s/it] 953it [21:48, 1.38s/it] 954it [21:49, 1.38s/it] 955it [21:50, 1.38s/it] 956it [21:52, 1.39s/it] 957it [21:53, 1.39s/it] 958it [21:54, 1.39s/it] 959it [21:56, 1.38s/it] 960it [21:57, 1.39s/it] 961it [21:59, 1.39s/it] 962it [22:00, 1.39s/it] 963it [22:01, 1.39s/it] 964it [22:03, 1.39s/it] 965it [22:04, 1.39s/it] 966it [22:06, 1.39s/it] 967it [22:07, 1.38s/it] 968it [22:08, 1.38s/it] 969it [22:10, 1.38s/it] 970it [22:11, 1.37s/it] 971it [22:12, 1.37s/it] 972it [22:14, 1.38s/it] 973it [22:15, 1.38s/it] 974it [22:17, 1.39s/it] 975it [22:18, 1.38s/it] 976it [22:19, 1.38s/it] 977it [22:21, 1.38s/it] 978it [22:22, 1.37s/it] 979it [22:23, 1.37s/it] 980it [22:25, 1.37s/it] 981it [22:26, 1.37s/it] 982it [22:28, 1.37s/it] 983it [22:29, 1.37s/it] 984it [22:30, 1.37s/it] 985it [22:32, 1.37s/it] 986it [22:33, 1.37s/it] 987it [22:34, 1.37s/it] 988it [22:36, 1.37s/it] 989it [22:37, 1.37s/it] 990it [22:38, 1.36s/it] 991it [22:40, 1.35s/it] 992it [22:41, 1.34s/it] 993it [22:42, 1.34s/it] 994it [22:44, 1.33s/it] 995it [22:45, 1.33s/it] 996it [22:46, 1.33s/it] 997it [22:48, 1.32s/it] 998it [22:49, 1.32s/it] 999it [22:50, 1.32s/it] 1000it [22:52, 1.33s/it] 1000it [22:52, 1.37s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:52.728845 diff --git a/chunked/d4-dock_030.csv.gz b/chunked/d4-dock_030.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..cef82dfcb8a885c7a363f80e45a959ebab085a28 --- /dev/null +++ b/chunked/d4-dock_030.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e48ee3c0cd44be9c6e7827a4739d2a6adf2ada3fc78b455e93eb95b6d047abcd +size 36251258 diff --git a/chunked/d4-dock_030.log b/chunked/d4-dock_030.log new file mode 100644 index 0000000000000000000000000000000000000000..00f3f676e3a7bd6bf084bec5623c0541142db538 --- /dev/null +++ b/chunked/d4-dock_030.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:02, 1.40s/it] 3it [00:04, 1.40s/it] 4it [00:05, 1.40s/it] 5it [00:07, 1.40s/it] 6it [00:08, 1.40s/it] 7it [00:09, 1.40s/it] 8it [00:11, 1.41s/it] 9it [00:12, 1.41s/it] 10it [00:14, 1.41s/it] 11it [00:15, 1.41s/it] 12it [00:16, 1.40s/it] 13it [00:18, 1.40s/it] 14it [00:19, 1.40s/it] 15it [00:21, 1.40s/it] 16it [00:22, 1.40s/it] 17it [00:23, 1.40s/it] 18it [00:25, 1.40s/it] 19it [00:26, 1.40s/it] 20it [00:28, 1.41s/it] 21it [00:29, 1.41s/it] 22it [00:30, 1.41s/it] 23it [00:32, 1.41s/it] 24it [00:33, 1.41s/it] 25it [00:35, 1.41s/it] 26it [00:36, 1.41s/it] 27it [00:37, 1.41s/it] 28it [00:39, 1.41s/it] 29it [00:40, 1.40s/it] 30it [00:42, 1.40s/it] 31it [00:43, 1.40s/it] 32it [00:44, 1.40s/it] 33it [00:46, 1.40s/it] 34it [00:47, 1.40s/it] 35it [00:49, 1.40s/it] 36it [00:50, 1.41s/it] 37it [00:51, 1.41s/it] 38it [00:53, 1.41s/it] 39it [00:54, 1.40s/it] 40it [00:56, 1.40s/it] 41it [00:57, 1.40s/it] 42it [00:59, 1.40s/it] 43it [01:00, 1.40s/it] 44it [01:01, 1.40s/it] 45it [01:03, 1.40s/it] 46it [01:04, 1.40s/it] 47it [01:05, 1.40s/it] 48it [01:07, 1.40s/it] 49it [01:08, 1.40s/it] 50it [01:10, 1.40s/it] 51it [01:11, 1.40s/it] 52it [01:12, 1.40s/it] 53it [01:14, 1.40s/it] 54it [01:15, 1.40s/it] 55it [01:17, 1.40s/it] 56it [01:18, 1.40s/it] 57it [01:20, 1.40s/it] 58it [01:21, 1.40s/it] 59it [01:22, 1.40s/it] 60it [01:24, 1.40s/it] 61it [01:25, 1.40s/it] 62it [01:27, 1.40s/it] 63it [01:28, 1.41s/it] 64it [01:29, 1.41s/it] 65it [01:31, 1.41s/it] 66it [01:32, 1.41s/it] 67it [01:34, 1.40s/it] 68it [01:35, 1.40s/it] 69it [01:36, 1.40s/it] 70it [01:38, 1.40s/it] 71it [01:39, 1.40s/it] 72it [01:41, 1.40s/it] 73it [01:42, 1.40s/it] 74it [01:43, 1.40s/it] 75it [01:45, 1.40s/it] 76it [01:46, 1.40s/it] 77it [01:48, 1.40s/it] 78it [01:49, 1.40s/it] 79it [01:50, 1.40s/it] 80it [01:52, 1.40s/it] 81it [01:53, 1.40s/it] 82it [01:55, 1.40s/it] 83it [01:56, 1.40s/it] 84it [01:57, 1.40s/it] 85it [01:59, 1.40s/it] 86it [02:00, 1.40s/it] 87it [02:02, 1.40s/it] 88it [02:03, 1.40s/it] 89it [02:04, 1.40s/it] 90it [02:06, 1.40s/it] 91it [02:07, 1.40s/it] 92it [02:09, 1.40s/it] 93it [02:10, 1.39s/it] 94it [02:11, 1.39s/it] 95it [02:13, 1.39s/it] 96it [02:14, 1.39s/it] 97it [02:15, 1.39s/it] 98it [02:17, 1.39s/it] 99it [02:18, 1.39s/it] 100it [02:20, 1.39s/it] 101it [02:21, 1.38s/it] 102it [02:22, 1.38s/it] 103it [02:24, 1.39s/it] 104it [02:25, 1.39s/it] 105it [02:27, 1.39s/it] 106it [02:28, 1.39s/it] 107it [02:29, 1.39s/it] 108it [02:31, 1.39s/it] 109it [02:32, 1.39s/it] 110it [02:34, 1.39s/it] 111it [02:35, 1.40s/it] 112it [02:36, 1.39s/it] 113it [02:38, 1.38s/it] 114it [02:39, 1.38s/it] 115it [02:40, 1.38s/it] 116it [02:42, 1.38s/it] 117it [02:43, 1.39s/it] 118it [02:45, 1.39s/it] 119it [02:46, 1.38s/it] 120it [02:47, 1.39s/it] 121it [02:49, 1.39s/it] 122it [02:50, 1.39s/it] 123it [02:52, 1.38s/it] 124it [02:53, 1.38s/it] 125it [02:54, 1.39s/it] 126it [02:56, 1.39s/it] 127it [02:57, 1.39s/it] 128it [02:58, 1.38s/it] 129it [03:00, 1.38s/it] 130it [03:01, 1.38s/it] 131it [03:03, 1.38s/it] 132it [03:04, 1.38s/it] 133it [03:05, 1.38s/it] 134it [03:07, 1.38s/it] 135it [03:08, 1.38s/it] 136it [03:10, 1.38s/it] 137it [03:11, 1.38s/it] 138it [03:12, 1.38s/it] 139it [03:14, 1.38s/it] 140it [03:15, 1.38s/it] 141it [03:16, 1.38s/it] 142it [03:18, 1.38s/it] 143it [03:19, 1.38s/it] 144it [03:21, 1.38s/it] 145it [03:22, 1.38s/it] 146it [03:23, 1.37s/it] 147it [03:25, 1.37s/it] 148it [03:26, 1.37s/it] 149it [03:27, 1.37s/it] 150it [03:29, 1.38s/it] 151it [03:30, 1.38s/it] 152it [03:32, 1.38s/it] 153it [03:33, 1.38s/it] 154it [03:34, 1.38s/it] 155it [03:36, 1.38s/it] 156it [03:37, 1.38s/it] 157it [03:38, 1.38s/it] 158it [03:40, 1.38s/it] 159it [03:41, 1.38s/it] 160it [03:43, 1.38s/it] 161it [03:44, 1.38s/it] 162it [03:45, 1.38s/it] 163it [03:47, 1.38s/it] 164it [03:48, 1.38s/it] 165it [03:50, 1.39s/it] 166it [03:51, 1.39s/it] 167it [03:52, 1.39s/it] 168it [03:54, 1.39s/it] 169it [03:55, 1.39s/it] 170it [03:56, 1.39s/it] 171it [03:58, 1.38s/it] 172it [03:59, 1.39s/it] 173it [04:01, 1.39s/it] 174it [04:02, 1.39s/it] 175it [04:03, 1.39s/it] 176it [04:05, 1.39s/it] 177it [04:06, 1.39s/it] 178it [04:08, 1.38s/it] 179it [04:09, 1.38s/it] 180it [04:10, 1.39s/it] 181it [04:12, 1.38s/it] 182it [04:13, 1.38s/it] 183it [04:14, 1.39s/it] 184it [04:16, 1.38s/it] 185it [04:17, 1.38s/it] 186it [04:19, 1.38s/it] 187it [04:20, 1.39s/it] 188it [04:21, 1.39s/it] 189it [04:23, 1.38s/it] 190it [04:24, 1.39s/it] 191it [04:26, 1.39s/it] 192it [04:27, 1.39s/it] 193it [04:28, 1.39s/it] 194it [04:30, 1.39s/it] 195it [04:31, 1.39s/it] 196it [04:32, 1.38s/it] 197it [04:34, 1.39s/it] 198it [04:35, 1.39s/it] 199it [04:37, 1.39s/it] 200it [04:38, 1.39s/it] 201it [04:39, 1.38s/it] 202it [04:41, 1.39s/it] 203it [04:42, 1.38s/it] 204it [04:44, 1.39s/it] 205it [04:45, 1.38s/it] 206it [04:46, 1.38s/it] 207it [04:48, 1.38s/it] 208it [04:49, 1.38s/it] 209it [04:50, 1.38s/it] 210it [04:52, 1.38s/it] 211it [04:53, 1.38s/it] 212it [04:55, 1.38s/it] 213it [04:56, 1.38s/it] 214it [04:57, 1.39s/it] 215it [04:59, 1.39s/it] 216it [05:00, 1.38s/it] 217it [05:02, 1.38s/it] 218it [05:03, 1.39s/it] 219it [05:04, 1.38s/it] 220it [05:06, 1.38s/it] 221it [05:07, 1.38s/it] 222it [05:08, 1.38s/it] 223it [05:10, 1.38s/it] 224it [05:11, 1.38s/it] 225it [05:13, 1.38s/it] 226it [05:14, 1.38s/it] 227it [05:15, 1.38s/it] 228it [05:17, 1.38s/it] 229it [05:18, 1.38s/it] 230it [05:20, 1.38s/it] 231it [05:21, 1.38s/it] 232it [05:22, 1.38s/it] 233it [05:24, 1.38s/it] 234it [05:25, 1.38s/it] 235it [05:26, 1.38s/it] 236it [05:28, 1.38s/it] 237it [05:29, 1.38s/it] 238it [05:31, 1.38s/it] 239it [05:32, 1.38s/it] 240it [05:33, 1.38s/it] 241it [05:35, 1.39s/it] 242it [05:36, 1.39s/it] 243it [05:38, 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[08:32, 1.40s/it] 369it [08:33, 1.40s/it] 370it [08:34, 1.40s/it] 371it [08:36, 1.40s/it] 372it [08:37, 1.40s/it] 373it [08:39, 1.40s/it] 374it [08:40, 1.40s/it] 375it [08:41, 1.40s/it] 376it [08:43, 1.40s/it] 377it [08:44, 1.40s/it] 378it [08:46, 1.40s/it] 379it [08:47, 1.40s/it] 380it [08:48, 1.40s/it] 381it [08:50, 1.40s/it] 382it [08:51, 1.40s/it] 383it [08:53, 1.40s/it] 384it [08:54, 1.41s/it] 385it [08:55, 1.40s/it] 386it [08:57, 1.40s/it] 387it [08:58, 1.40s/it] 388it [09:00, 1.40s/it] 389it [09:01, 1.40s/it] 390it [09:02, 1.40s/it] 391it [09:04, 1.39s/it] 392it [09:05, 1.40s/it] 393it [09:07, 1.40s/it] 394it [09:08, 1.40s/it] 395it [09:09, 1.39s/it] 396it [09:11, 1.40s/it] 397it [09:12, 1.40s/it] 398it [09:14, 1.39s/it] 399it [09:15, 1.39s/it] 400it [09:16, 1.39s/it] 401it [09:18, 1.39s/it] 402it [09:19, 1.39s/it] 403it [09:20, 1.38s/it] 404it [09:22, 1.38s/it] 405it [09:23, 1.38s/it] 406it [09:25, 1.38s/it] 407it [09:26, 1.38s/it] 408it [09:27, 1.38s/it] 409it [09:29, 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[10:27, 1.39s/it] 452it [10:29, 1.40s/it] 453it [10:30, 1.40s/it] 454it [10:31, 1.40s/it] 455it [10:33, 1.40s/it] 456it [10:34, 1.40s/it] 457it [10:36, 1.39s/it] 458it [10:37, 1.39s/it] 459it [10:38, 1.39s/it] 460it [10:40, 1.39s/it] 461it [10:41, 1.39s/it] 462it [10:43, 1.39s/it] 463it [10:44, 1.39s/it] 464it [10:45, 1.39s/it] 465it [10:47, 1.40s/it] 466it [10:48, 1.40s/it] 467it [10:50, 1.40s/it] 468it [10:51, 1.40s/it] 469it [10:52, 1.39s/it] 470it [10:54, 1.39s/it] 471it [10:55, 1.39s/it] 472it [10:57, 1.39s/it] 473it [10:58, 1.40s/it] 474it [10:59, 1.40s/it] 475it [11:01, 1.39s/it] 476it [11:02, 1.39s/it] 477it [11:03, 1.40s/it] 478it [11:05, 1.40s/it] 479it [11:06, 1.40s/it] 480it [11:08, 1.40s/it] 481it [11:09, 1.40s/it] 482it [11:11, 1.40s/it] 483it [11:12, 1.40s/it] 484it [11:13, 1.39s/it] 485it [11:15, 1.40s/it] 486it [11:16, 1.40s/it] 487it [11:17, 1.40s/it] 488it [11:19, 1.40s/it] 489it [11:20, 1.40s/it] 490it [11:22, 1.39s/it] 491it [11:23, 1.39s/it] 492it [11:24, 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[21:57, 1.38s/it] 950it [21:59, 1.38s/it] 951it [22:00, 1.38s/it] 952it [22:01, 1.38s/it] 953it [22:03, 1.38s/it] 954it [22:04, 1.38s/it] 955it [22:06, 1.38s/it] 956it [22:07, 1.38s/it] 957it [22:08, 1.37s/it] 958it [22:10, 1.38s/it] 959it [22:11, 1.37s/it] 960it [22:12, 1.37s/it] 961it [22:14, 1.37s/it] 962it [22:15, 1.38s/it] 963it [22:17, 1.37s/it] 964it [22:18, 1.38s/it] 965it [22:19, 1.38s/it] 966it [22:21, 1.38s/it] 967it [22:22, 1.38s/it] 968it [22:23, 1.38s/it] 969it [22:25, 1.38s/it] 970it [22:26, 1.38s/it] 971it [22:28, 1.38s/it] 972it [22:29, 1.37s/it] 973it [22:30, 1.38s/it] 974it [22:32, 1.38s/it] 975it [22:33, 1.37s/it] 976it [22:34, 1.37s/it] 977it [22:36, 1.36s/it] 978it [22:37, 1.37s/it] 979it [22:39, 1.37s/it] 980it [22:40, 1.37s/it] 981it [22:41, 1.37s/it] 982it [22:43, 1.37s/it] 983it [22:44, 1.37s/it] 984it [22:45, 1.37s/it] 985it [22:47, 1.37s/it] 986it [22:48, 1.37s/it] 987it [22:49, 1.37s/it] 988it [22:51, 1.38s/it] 989it [22:52, 1.38s/it] 990it [22:54, 1.38s/it] 991it [22:55, 1.37s/it] 992it [22:56, 1.37s/it] 993it [22:58, 1.38s/it] 994it [22:59, 1.38s/it] 995it [23:00, 1.38s/it] 996it [23:02, 1.38s/it] 997it [23:03, 1.38s/it] 998it [23:05, 1.37s/it] 999it [23:06, 1.37s/it] 1000it [23:07, 1.37s/it] 1000it [23:07, 1.39s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:08.362089 diff --git a/chunked/d4-dock_031.csv.gz b/chunked/d4-dock_031.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..d3f0189d1d8591a53efd6d24b3a0000c82237201 --- /dev/null +++ b/chunked/d4-dock_031.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:20d3dc252f5c015cde29272343064e117970d344a739872a32bb8a2a6cc5caa0 +size 36399100 diff --git a/chunked/d4-dock_031.log b/chunked/d4-dock_031.log new file mode 100644 index 0000000000000000000000000000000000000000..19a79d05e6f5d8aafccc821de7ece8ac86289e30 --- /dev/null +++ b/chunked/d4-dock_031.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.38s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.37s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.37s/it] 6it [00:08, 1.37s/it] 7it [00:09, 1.37s/it] 8it [00:10, 1.36s/it] 9it [00:12, 1.36s/it] 10it [00:13, 1.36s/it] 11it [00:15, 1.36s/it] 12it [00:16, 1.36s/it] 13it [00:17, 1.36s/it] 14it [00:19, 1.36s/it] 15it [00:20, 1.36s/it] 16it [00:21, 1.36s/it] 17it [00:23, 1.36s/it] 18it [00:24, 1.36s/it] 19it [00:25, 1.36s/it] 20it [00:27, 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1.33s/it] 979it [22:21, 1.33s/it] 980it [22:23, 1.33s/it] 981it [22:24, 1.33s/it] 982it [22:25, 1.32s/it] 983it [22:27, 1.33s/it] 984it [22:28, 1.32s/it] 985it [22:29, 1.32s/it] 986it [22:31, 1.32s/it] 987it [22:32, 1.32s/it] 988it [22:33, 1.32s/it] 989it [22:35, 1.32s/it] 990it [22:36, 1.32s/it] 991it [22:37, 1.32s/it] 992it [22:38, 1.32s/it] 993it [22:40, 1.32s/it] 994it [22:41, 1.32s/it] 995it [22:42, 1.32s/it] 996it [22:44, 1.32s/it] 997it [22:45, 1.31s/it] 998it [22:46, 1.32s/it] 999it [22:48, 1.31s/it] 1000it [22:49, 1.31s/it] 1000it [22:49, 1.37s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:50.059765 diff --git a/chunked/d4-dock_032.csv.gz b/chunked/d4-dock_032.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..be6afbe3e2c43e21534992dd16501c3b90f40248 --- /dev/null +++ b/chunked/d4-dock_032.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9b3919a581024ebc073040fc2b29cabc34b348bff3f24dc3425778b62f356bd1 +size 36679339 diff --git a/chunked/d4-dock_032.log b/chunked/d4-dock_032.log new file mode 100644 index 0000000000000000000000000000000000000000..98ff5aed7def9e1dbf586a3084ae67de0ab76259 --- /dev/null +++ b/chunked/d4-dock_032.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.38s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.37s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.37s/it] 6it [00:08, 1.37s/it] 7it 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1.38s/it] 883it [20:15, 1.38s/it] 884it [20:16, 1.38s/it] 885it [20:17, 1.38s/it] 886it [20:19, 1.38s/it] 887it [20:20, 1.37s/it] 888it [20:21, 1.38s/it] 889it [20:23, 1.38s/it] 890it [20:24, 1.38s/it] 891it [20:26, 1.38s/it] 892it [20:27, 1.38s/it] 893it [20:28, 1.38s/it] 894it [20:30, 1.38s/it] 895it [20:31, 1.37s/it] 896it [20:32, 1.37s/it] 897it [20:34, 1.37s/it] 898it [20:35, 1.37s/it] 899it [20:37, 1.37s/it] 900it [20:38, 1.37s/it] 901it [20:39, 1.37s/it] 902it [20:41, 1.37s/it] 903it [20:42, 1.37s/it] 904it [20:43, 1.37s/it] 905it [20:45, 1.37s/it] 906it [20:46, 1.37s/it] 907it [20:48, 1.37s/it] 908it [20:49, 1.37s/it] 909it [20:50, 1.36s/it] 910it [20:52, 1.37s/it] 911it [20:53, 1.37s/it] 912it [20:54, 1.37s/it] 913it [20:56, 1.37s/it] 914it [20:57, 1.37s/it] 915it [20:58, 1.37s/it] 916it [21:00, 1.37s/it] 917it [21:01, 1.37s/it] 918it [21:03, 1.37s/it] 919it [21:04, 1.37s/it] 920it [21:05, 1.36s/it] 921it [21:07, 1.37s/it] 922it [21:08, 1.37s/it] 923it [21:09, 1.37s/it] 924it [21:11, 1.37s/it] 925it [21:12, 1.37s/it] 926it [21:14, 1.37s/it] 927it [21:15, 1.37s/it] 928it [21:16, 1.38s/it] 929it [21:18, 1.37s/it] 930it [21:19, 1.37s/it] 931it [21:20, 1.37s/it] 932it [21:22, 1.37s/it] 933it [21:23, 1.37s/it] 934it [21:24, 1.37s/it] 935it [21:26, 1.37s/it] 936it [21:27, 1.37s/it] 937it [21:29, 1.37s/it] 938it [21:30, 1.37s/it] 939it [21:31, 1.37s/it] 940it [21:33, 1.37s/it] 941it [21:34, 1.37s/it] 942it [21:35, 1.37s/it] 943it [21:37, 1.37s/it] 944it [21:38, 1.37s/it] 945it [21:40, 1.37s/it] 946it [21:41, 1.37s/it] 947it [21:42, 1.37s/it] 948it [21:44, 1.37s/it] 949it [21:45, 1.38s/it] 950it [21:46, 1.38s/it] 951it [21:48, 1.37s/it] 952it [21:49, 1.37s/it] 953it [21:51, 1.37s/it] 954it [21:52, 1.37s/it] 955it [21:53, 1.37s/it] 956it [21:55, 1.38s/it] 957it [21:56, 1.38s/it] 958it [21:57, 1.38s/it] 959it [21:59, 1.38s/it] 960it [22:00, 1.38s/it] 961it [22:02, 1.37s/it] 962it [22:03, 1.38s/it] 963it [22:04, 1.38s/it] 964it [22:06, 1.38s/it] 965it [22:07, 1.37s/it] 966it [22:08, 1.37s/it] 967it [22:10, 1.37s/it] 968it [22:11, 1.38s/it] 969it [22:13, 1.37s/it] 970it [22:14, 1.38s/it] 971it [22:15, 1.40s/it] 972it [22:17, 1.39s/it] 973it [22:18, 1.38s/it] 974it [22:20, 1.39s/it] 975it [22:21, 1.38s/it] 976it [22:22, 1.38s/it] 977it [22:24, 1.38s/it] 978it [22:25, 1.38s/it] 979it [22:26, 1.38s/it] 980it [22:28, 1.38s/it] 981it [22:29, 1.38s/it] 982it [22:31, 1.38s/it] 983it [22:32, 1.38s/it] 984it [22:33, 1.37s/it] 985it [22:35, 1.37s/it] 986it [22:36, 1.38s/it] 987it [22:37, 1.38s/it] 988it [22:39, 1.38s/it] 989it [22:40, 1.38s/it] 990it [22:42, 1.38s/it] 991it [22:43, 1.38s/it] 992it [22:44, 1.38s/it] 993it [22:46, 1.37s/it] 994it [22:47, 1.37s/it] 995it [22:48, 1.37s/it] 996it [22:50, 1.36s/it] 997it [22:51, 1.37s/it] 998it [22:53, 1.40s/it] 999it [22:54, 1.40s/it] 1000it [22:55, 1.41s/it] 1000it [22:55, 1.38s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:56.503394 diff --git a/chunked/d4-dock_033.csv.gz b/chunked/d4-dock_033.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..1289af52f87aea97ea2c77ee4c48c2b12a58f069 --- /dev/null +++ b/chunked/d4-dock_033.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3e32650f7bb5693e558a3ddbb96e083a713c93de9df36a38ec6b0e2d1f5adcc9 +size 37038178 diff --git a/chunked/d4-dock_033.log b/chunked/d4-dock_033.log new file mode 100644 index 0000000000000000000000000000000000000000..0828c9dd644e7d9462beef79b8233380c2e464fa --- /dev/null +++ b/chunked/d4-dock_033.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.37s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.36s/it] 6it [00:08, 1.36s/it] 7it [00:09, 1.36s/it] 8it [00:10, 1.36s/it] 9it [00:12, 1.36s/it] 10it [00:13, 1.36s/it] 11it [00:14, 1.36s/it] 12it [00:16, 1.36s/it] 13it [00:17, 1.36s/it] 14it [00:19, 1.36s/it] 15it [00:20, 1.35s/it] 16it [00:21, 1.35s/it] 17it [00:23, 1.35s/it] 18it [00:24, 1.35s/it] 19it [00:25, 1.35s/it] 20it [00:27, 1.35s/it] 21it [00:28, 1.35s/it] 22it [00:29, 1.35s/it] 23it [00:31, 1.35s/it] 24it [00:32, 1.35s/it] 25it [00:33, 1.35s/it] 26it [00:35, 1.35s/it] 27it [00:36, 1.35s/it] 28it [00:37, 1.35s/it] 29it [00:39, 1.35s/it] 30it [00:40, 1.35s/it] 31it [00:41, 1.35s/it] 32it [00:43, 1.35s/it] 33it [00:44, 1.35s/it] 34it [00:46, 1.35s/it] 35it [00:47, 1.35s/it] 36it [00:48, 1.35s/it] 37it [00:50, 1.35s/it] 38it 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[21:29, 1.36s/it] 955it [21:30, 1.36s/it] 956it [21:31, 1.36s/it] 957it [21:33, 1.36s/it] 958it [21:34, 1.37s/it] 959it [21:36, 1.37s/it] 960it [21:37, 1.37s/it] 961it [21:38, 1.37s/it] 962it [21:40, 1.37s/it] 963it [21:41, 1.37s/it] 964it [21:42, 1.37s/it] 965it [21:44, 1.37s/it] 966it [21:45, 1.37s/it] 967it [21:47, 1.37s/it] 968it [21:48, 1.37s/it] 969it [21:49, 1.37s/it] 970it [21:51, 1.37s/it] 971it [21:52, 1.37s/it] 972it [21:53, 1.37s/it] 973it [21:55, 1.37s/it] 974it [21:56, 1.37s/it] 975it [21:58, 1.37s/it] 976it [21:59, 1.37s/it] 977it [22:00, 1.37s/it] 978it [22:02, 1.37s/it] 979it [22:03, 1.37s/it] 980it [22:04, 1.37s/it] 981it [22:06, 1.37s/it] 982it [22:07, 1.37s/it] 983it [22:08, 1.37s/it] 984it [22:10, 1.37s/it] 985it [22:11, 1.37s/it] 986it [22:13, 1.37s/it] 987it [22:14, 1.36s/it] 988it [22:15, 1.37s/it] 989it [22:17, 1.37s/it] 990it [22:18, 1.36s/it] 991it [22:19, 1.36s/it] 992it [22:21, 1.36s/it] 993it [22:22, 1.36s/it] 994it [22:23, 1.36s/it] 995it [22:25, 1.36s/it] 996it [22:26, 1.36s/it] 997it [22:28, 1.36s/it] 998it [22:29, 1.36s/it] 999it [22:30, 1.36s/it] 1000it [22:32, 1.36s/it] 1000it [22:32, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:32.694719 diff --git a/chunked/d4-dock_034.csv.gz b/chunked/d4-dock_034.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..8e74a19fc5d2f6a6723da4f0d4787175c72f784f --- /dev/null +++ b/chunked/d4-dock_034.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62c33a75953ba1d4745c7a2b38ca290e1ea1919a23e71e4266769bfe91e0bb8b +size 37209652 diff --git a/chunked/d4-dock_034.log b/chunked/d4-dock_034.log new file mode 100644 index 0000000000000000000000000000000000000000..1a134565f1d20d2eec34a0890ee25dc291382b14 --- /dev/null +++ b/chunked/d4-dock_034.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.39s/it] 2it [00:02, 1.39s/it] 3it [00:04, 1.39s/it] 4it [00:05, 1.39s/it] 5it [00:06, 1.39s/it] 6it [00:08, 1.40s/it] 7it [00:09, 1.40s/it] 8it [00:11, 1.39s/it] 9it [00:12, 1.40s/it] 10it [00:13, 1.39s/it] 11it [00:15, 1.39s/it] 12it [00:16, 1.39s/it] 13it [00:18, 1.40s/it] 14it [00:19, 1.40s/it] 15it [00:20, 1.39s/it] 16it [00:22, 1.39s/it] 17it [00:23, 1.39s/it] 18it [00:25, 1.39s/it] 19it [00:26, 1.39s/it] 20it [00:27, 1.40s/it] 21it [00:29, 1.39s/it] 22it [00:30, 1.39s/it] 23it [00:32, 1.39s/it] 24it [00:33, 1.40s/it] 25it [00:34, 1.40s/it] 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1.37s/it] 901it [20:40, 1.37s/it] 902it [20:41, 1.37s/it] 903it [20:43, 1.37s/it] 904it [20:44, 1.37s/it] 905it [20:45, 1.37s/it] 906it [20:47, 1.36s/it] 907it [20:48, 1.37s/it] 908it [20:50, 1.37s/it] 909it [20:51, 1.37s/it] 910it [20:52, 1.37s/it] 911it [20:54, 1.37s/it] 912it [20:55, 1.37s/it] 913it [20:56, 1.37s/it] 914it [20:58, 1.37s/it] 915it [20:59, 1.38s/it] 916it [21:01, 1.38s/it] 917it [21:02, 1.38s/it] 918it [21:03, 1.38s/it] 919it [21:05, 1.37s/it] 920it [21:06, 1.37s/it] 921it [21:07, 1.37s/it] 922it [21:09, 1.37s/it] 923it [21:10, 1.37s/it] 924it [21:12, 1.37s/it] 925it [21:13, 1.37s/it] 926it [21:14, 1.37s/it] 927it [21:16, 1.38s/it] 928it [21:17, 1.38s/it] 929it [21:18, 1.38s/it] 930it [21:20, 1.38s/it] 931it [21:21, 1.38s/it] 932it [21:23, 1.37s/it] 933it [21:24, 1.37s/it] 934it [21:25, 1.38s/it] 935it [21:27, 1.38s/it] 936it [21:28, 1.38s/it] 937it [21:29, 1.38s/it] 938it [21:31, 1.37s/it] 939it [21:32, 1.37s/it] 940it [21:34, 1.38s/it] 941it [21:35, 1.37s/it] 942it [21:36, 1.38s/it] 943it [21:38, 1.37s/it] 944it [21:39, 1.38s/it] 945it [21:40, 1.37s/it] 946it [21:42, 1.37s/it] 947it [21:43, 1.38s/it] 948it [21:45, 1.38s/it] 949it [21:46, 1.38s/it] 950it [21:47, 1.38s/it] 951it [21:49, 1.38s/it] 952it [21:50, 1.37s/it] 953it [21:51, 1.37s/it] 954it [21:53, 1.37s/it] 955it [21:54, 1.37s/it] 956it [21:56, 1.37s/it] 957it [21:57, 1.37s/it] 958it [21:58, 1.37s/it] 959it [22:00, 1.37s/it] 960it [22:01, 1.37s/it] 961it [22:02, 1.37s/it] 962it [22:04, 1.37s/it] 963it [22:05, 1.37s/it] 964it [22:07, 1.37s/it] 965it [22:08, 1.37s/it] 966it [22:09, 1.37s/it] 967it [22:11, 1.37s/it] 968it [22:12, 1.37s/it] 969it [22:13, 1.37s/it] 970it [22:15, 1.37s/it] 971it [22:16, 1.37s/it] 972it [22:17, 1.37s/it] 973it [22:19, 1.38s/it] 974it [22:20, 1.38s/it] 975it [22:22, 1.37s/it] 976it [22:23, 1.37s/it] 977it [22:24, 1.38s/it] 978it [22:26, 1.37s/it] 979it [22:27, 1.37s/it] 980it [22:28, 1.38s/it] 981it [22:30, 1.38s/it] 982it [22:31, 1.38s/it] 983it [22:33, 1.38s/it] 984it [22:34, 1.38s/it] 985it [22:35, 1.38s/it] 986it [22:37, 1.38s/it] 987it [22:38, 1.38s/it] 988it [22:40, 1.38s/it] 989it [22:41, 1.38s/it] 990it [22:42, 1.37s/it] 991it [22:44, 1.37s/it] 992it [22:45, 1.37s/it] 993it [22:46, 1.37s/it] 994it [22:48, 1.37s/it] 995it [22:49, 1.37s/it] 996it [22:50, 1.37s/it] 997it [22:52, 1.37s/it] 998it [22:53, 1.37s/it] 999it [22:55, 1.38s/it] 1000it [22:56, 1.37s/it] 1000it [22:56, 1.38s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:57.041537 diff --git a/chunked/d4-dock_035.csv.gz b/chunked/d4-dock_035.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..73f3d701806df431f1af9ba78c482db681159308 --- /dev/null +++ b/chunked/d4-dock_035.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8bd8d7c855b7d2d637fdcf9f500e7abaa7b96e68b30b877fc547ff0aafc3d9c4 +size 36532899 diff --git a/chunked/d4-dock_035.log b/chunked/d4-dock_035.log new file mode 100644 index 0000000000000000000000000000000000000000..20012a762e85e1f25f673564811bf2df942102f8 --- /dev/null +++ b/chunked/d4-dock_035.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.36s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.36s/it] 4it [00:05, 1.36s/it] 5it [00:06, 1.35s/it] 6it [00:08, 1.35s/it] 7it [00:09, 1.35s/it] 8it [00:10, 1.35s/it] 9it [00:12, 1.35s/it] 10it [00:13, 1.35s/it] 11it [00:14, 1.35s/it] 12it [00:16, 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1.32s/it] 971it [21:36, 1.31s/it] 972it [21:38, 1.32s/it] 973it [21:39, 1.32s/it] 974it [21:40, 1.32s/it] 975it [21:42, 1.32s/it] 976it [21:43, 1.32s/it] 977it [21:44, 1.32s/it] 978it [21:46, 1.32s/it] 979it [21:47, 1.33s/it] 980it [21:48, 1.33s/it] 981it [21:50, 1.32s/it] 982it [21:51, 1.32s/it] 983it [21:52, 1.32s/it] 984it [21:54, 1.32s/it] 985it [21:55, 1.33s/it] 986it [21:56, 1.33s/it] 987it [21:58, 1.33s/it] 988it [21:59, 1.33s/it] 989it [22:00, 1.32s/it] 990it [22:02, 1.33s/it] 991it [22:03, 1.33s/it] 992it [22:04, 1.33s/it] 993it [22:06, 1.33s/it] 994it [22:07, 1.33s/it] 995it [22:08, 1.32s/it] 996it [22:09, 1.32s/it] 997it [22:11, 1.32s/it] 998it [22:12, 1.32s/it] 999it [22:13, 1.32s/it] 1000it [22:15, 1.32s/it] 1000it [22:15, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:15.754974 diff --git a/chunked/d4-dock_036.csv.gz b/chunked/d4-dock_036.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..31efb61ca9dcb840a6dc8a9243cc7c343937167c --- /dev/null +++ b/chunked/d4-dock_036.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:907b111eda73ef2789b57f965ff84f2ddbe55ac747dd90e1586c6ae53839138e +size 36072104 diff --git a/chunked/d4-dock_036.log b/chunked/d4-dock_036.log new file mode 100644 index 0000000000000000000000000000000000000000..5b6c714f7c8ab9af447903c0d02cf1ee1d7abd5a --- /dev/null +++ b/chunked/d4-dock_036.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.33s/it] 2it [00:02, 1.34s/it] 3it [00:04, 1.34s/it] 4it [00:05, 1.34s/it] 5it [00:06, 1.34s/it] 6it [00:08, 1.33s/it] 7it [00:09, 1.34s/it] 8it [00:10, 1.34s/it] 9it [00:12, 1.34s/it] 10it [00:13, 1.34s/it] 11it [00:14, 1.34s/it] 12it [00:16, 1.34s/it] 13it [00:17, 1.34s/it] 14it [00:18, 1.34s/it] 15it [00:20, 1.34s/it] 16it [00:21, 1.33s/it] 17it [00:22, 1.33s/it] 18it [00:24, 1.33s/it] 19it [00:25, 1.33s/it] 20it [00:26, 1.33s/it] 21it [00:28, 1.33s/it] 22it [00:29, 1.33s/it] 23it [00:30, 1.33s/it] 24it [00:32, 1.34s/it] 25it [00:33, 1.34s/it] 26it [00:34, 1.33s/it] 27it [00:36, 1.34s/it] 28it [00:37, 1.34s/it] 29it [00:38, 1.34s/it] 30it [00:40, 1.34s/it] 31it [00:41, 1.34s/it] 32it [00:42, 1.34s/it] 33it [00:44, 1.34s/it] 34it [00:45, 1.34s/it] 35it [00:46, 1.34s/it] 36it [00:48, 1.34s/it] 37it [00:49, 1.34s/it] 38it [00:50, 1.34s/it] 39it [00:52, 1.34s/it] 40it [00:53, 1.34s/it] 41it [00:54, 1.34s/it] 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1.32s/it] 999it [22:36, 1.32s/it] 1000it [22:38, 1.31s/it] 1000it [22:38, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:38.618407 diff --git a/chunked/d4-dock_037.csv.gz b/chunked/d4-dock_037.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..db2ba0388e24c5b1eb2f05b522061de5f3e7c000 --- /dev/null +++ b/chunked/d4-dock_037.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9771cbfc0753ce60810c89890f20c7c20c3cf8441c7e5299d355e67a33bb8af9 +size 36768608 diff --git a/chunked/d4-dock_037.log b/chunked/d4-dock_037.log new file mode 100644 index 0000000000000000000000000000000000000000..c0fe1fda4e86950c3383a37700bc161840060024 --- /dev/null +++ b/chunked/d4-dock_037.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.36s/it] 2it [00:02, 1.36s/it] 3it [00:04, 1.36s/it] 4it [00:05, 1.36s/it] 5it [00:06, 1.36s/it] 6it [00:08, 1.36s/it] 7it [00:09, 1.36s/it] 8it [00:10, 1.36s/it] 9it [00:12, 1.36s/it] 10it [00:13, 1.35s/it] 11it [00:14, 1.36s/it] 12it [00:16, 1.36s/it] 13it [00:17, 1.35s/it] 14it [00:18, 1.35s/it] 15it [00:20, 1.35s/it] 16it [00:21, 1.35s/it] 17it [00:23, 1.35s/it] 18it [00:24, 1.35s/it] 19it [00:25, 1.35s/it] 20it [00:27, 1.36s/it] 21it [00:28, 1.36s/it] 22it [00:29, 1.36s/it] 23it [00:31, 1.36s/it] 24it [00:32, 1.36s/it] 25it [00:33, 1.35s/it] 26it [00:35, 1.35s/it] 27it [00:36, 1.35s/it] 28it [00:37, 1.35s/it] 29it 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[21:01, 1.32s/it] 946it [21:03, 1.32s/it] 947it [21:04, 1.32s/it] 948it [21:05, 1.33s/it] 949it [21:07, 1.32s/it] 950it [21:08, 1.32s/it] 951it [21:09, 1.32s/it] 952it [21:11, 1.32s/it] 953it [21:12, 1.32s/it] 954it [21:13, 1.32s/it] 955it [21:15, 1.33s/it] 956it [21:16, 1.33s/it] 957it [21:17, 1.34s/it] 958it [21:19, 1.33s/it] 959it [21:20, 1.34s/it] 960it [21:21, 1.33s/it] 961it [21:23, 1.33s/it] 962it [21:24, 1.32s/it] 963it [21:25, 1.32s/it] 964it [21:27, 1.33s/it] 965it [21:28, 1.32s/it] 966it [21:29, 1.31s/it] 967it [21:31, 1.32s/it] 968it [21:32, 1.32s/it] 969it [21:33, 1.32s/it] 970it [21:34, 1.32s/it] 971it [21:36, 1.32s/it] 972it [21:37, 1.32s/it] 973it [21:38, 1.31s/it] 974it [21:40, 1.30s/it] 975it [21:41, 1.30s/it] 976it [21:42, 1.29s/it] 977it [21:44, 1.29s/it] 978it [21:45, 1.28s/it] 979it [21:46, 1.28s/it] 980it [21:47, 1.27s/it] 981it [21:49, 1.27s/it] 982it [21:50, 1.27s/it] 983it [21:51, 1.27s/it] 984it [21:52, 1.26s/it] 985it [21:54, 1.25s/it] 986it [21:55, 1.26s/it] 987it [21:56, 1.27s/it] 988it [21:57, 1.28s/it] 989it [21:59, 1.27s/it] 990it [22:00, 1.26s/it] 991it [22:01, 1.26s/it] 992it [22:03, 1.26s/it] 993it [22:04, 1.27s/it] 994it [22:05, 1.26s/it] 995it [22:06, 1.25s/it] 996it [22:07, 1.25s/it] 997it [22:09, 1.25s/it] 998it [22:10, 1.25s/it] 999it [22:11, 1.25s/it] 1000it [22:12, 1.24s/it] 1000it [22:12, 1.33s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:13.475765 diff --git a/chunked/d4-dock_038.csv.gz b/chunked/d4-dock_038.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..3f075fb401a8eb770191bd7e5a4253e18365cd3c --- /dev/null +++ b/chunked/d4-dock_038.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e7c6e1b540eac3258a25cd2f9c7f7a2ebd706086595316baadb58d1a2758f728 +size 34982880 diff --git a/chunked/d4-dock_038.log b/chunked/d4-dock_038.log new file mode 100644 index 0000000000000000000000000000000000000000..a7fcc19919aebc7b6daa294433f4835b4c83e039 --- /dev/null +++ b/chunked/d4-dock_038.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.33s/it] 2it [00:02, 1.31s/it] 3it [00:03, 1.31s/it] 4it [00:05, 1.30s/it] 5it [00:06, 1.30s/it] 6it [00:07, 1.30s/it] 7it [00:09, 1.30s/it] 8it [00:10, 1.30s/it] 9it [00:11, 1.30s/it] 10it [00:13, 1.30s/it] 11it [00:14, 1.31s/it] 12it [00:15, 1.30s/it] 13it [00:16, 1.30s/it] 14it [00:18, 1.30s/it] 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1.42s/it] 932it [21:01, 1.42s/it] 933it [21:02, 1.42s/it] 934it [21:04, 1.43s/it] 935it [21:05, 1.43s/it] 936it [21:06, 1.42s/it] 937it [21:08, 1.42s/it] 938it [21:09, 1.43s/it] 939it [21:11, 1.43s/it] 940it [21:12, 1.43s/it] 941it [21:13, 1.42s/it] 942it [21:15, 1.43s/it] 943it [21:16, 1.42s/it] 944it [21:18, 1.42s/it] 945it [21:19, 1.42s/it] 946it [21:21, 1.42s/it] 947it [21:22, 1.42s/it] 948it [21:23, 1.42s/it] 949it [21:25, 1.42s/it] 950it [21:26, 1.42s/it] 951it [21:28, 1.42s/it] 952it [21:29, 1.42s/it] 953it [21:31, 1.42s/it] 954it [21:32, 1.42s/it] 955it [21:33, 1.42s/it] 956it [21:35, 1.42s/it] 957it [21:36, 1.42s/it] 958it [21:38, 1.41s/it] 959it [21:39, 1.41s/it] 960it [21:40, 1.41s/it] 961it [21:42, 1.41s/it] 962it [21:43, 1.41s/it] 963it [21:45, 1.40s/it] 964it [21:46, 1.40s/it] 965it [21:47, 1.40s/it] 966it [21:49, 1.39s/it] 967it [21:50, 1.40s/it] 968it [21:52, 1.40s/it] 969it [21:53, 1.40s/it] 970it [21:54, 1.40s/it] 971it [21:56, 1.40s/it] 972it [21:57, 1.40s/it] 973it [21:59, 1.40s/it] 974it [22:00, 1.40s/it] 975it [22:01, 1.41s/it] 976it [22:03, 1.41s/it] 977it [22:04, 1.41s/it] 978it [22:06, 1.42s/it] 979it [22:07, 1.41s/it] 980it [22:09, 1.41s/it] 981it [22:10, 1.42s/it] 982it [22:11, 1.41s/it] 983it [22:13, 1.41s/it] 984it [22:14, 1.41s/it] 985it [22:16, 1.41s/it] 986it [22:17, 1.41s/it] 987it [22:18, 1.41s/it] 988it [22:20, 1.41s/it] 989it [22:21, 1.41s/it] 990it [22:23, 1.42s/it] 991it [22:24, 1.42s/it] 992it [22:26, 1.42s/it] 993it [22:27, 1.41s/it] 994it [22:28, 1.42s/it] 995it [22:30, 1.42s/it] 996it [22:31, 1.42s/it] 997it [22:33, 1.42s/it] 998it [22:34, 1.42s/it] 999it [22:35, 1.42s/it] 1000it [22:37, 1.42s/it] 1000it [22:37, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:37.836263 diff --git a/chunked/d4-dock_039.csv.gz b/chunked/d4-dock_039.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..c101fcbd1b1d46d3e65909bd83686be0c56db899 --- /dev/null +++ b/chunked/d4-dock_039.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:40c0de18d6e91c23b8ebc54979d94d19802563c26f7dca44536e560fe0c87667 +size 34266017 diff --git a/chunked/d4-dock_039.log b/chunked/d4-dock_039.log new file mode 100644 index 0000000000000000000000000000000000000000..db5e7f8fddf8610b105b8a63f46575a3e2047fb7 --- /dev/null +++ b/chunked/d4-dock_039.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.44s/it] 2it 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1.35s/it] 837it [18:33, 1.35s/it] 838it [18:34, 1.35s/it] 839it [18:36, 1.34s/it] 840it [18:37, 1.34s/it] 841it [18:38, 1.33s/it] 842it [18:40, 1.34s/it] 843it [18:41, 1.35s/it] 844it [18:43, 1.36s/it] 845it [18:44, 1.36s/it] 846it [18:45, 1.36s/it] 847it [18:47, 1.35s/it] 848it [18:48, 1.35s/it] 849it [18:49, 1.37s/it] 850it [18:51, 1.38s/it] 851it [18:52, 1.39s/it] 852it [18:54, 1.39s/it] 853it [18:55, 1.40s/it] 854it [18:56, 1.41s/it] 855it [18:58, 1.41s/it] 856it [18:59, 1.41s/it] 857it [19:01, 1.41s/it] 858it [19:02, 1.42s/it] 859it [19:04, 1.42s/it] 860it [19:05, 1.42s/it] 861it [19:06, 1.43s/it] 862it [19:08, 1.43s/it] 863it [19:09, 1.43s/it] 864it [19:11, 1.43s/it] 865it [19:12, 1.44s/it] 866it [19:14, 1.44s/it] 867it [19:15, 1.43s/it] 868it [19:16, 1.44s/it] 869it [19:18, 1.44s/it] 870it [19:19, 1.44s/it] 871it [19:21, 1.44s/it] 872it [19:22, 1.44s/it] 873it [19:24, 1.44s/it] 874it [19:25, 1.44s/it] 875it [19:27, 1.44s/it] 876it [19:28, 1.44s/it] 877it [19:29, 1.44s/it] 878it 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1.43s/it] 920it [20:31, 1.43s/it] 921it [20:32, 1.42s/it] 922it [20:34, 1.42s/it] 923it [20:35, 1.42s/it] 924it [20:37, 1.42s/it] 925it [20:38, 1.42s/it] 926it [20:39, 1.41s/it] 927it [20:41, 1.41s/it] 928it [20:42, 1.41s/it] 929it [20:44, 1.41s/it] 930it [20:45, 1.41s/it] 931it [20:47, 1.41s/it] 932it [20:48, 1.42s/it] 933it [20:49, 1.42s/it] 934it [20:51, 1.42s/it] 935it [20:52, 1.41s/it] 936it [20:54, 1.41s/it] 937it [20:55, 1.41s/it] 938it [20:56, 1.41s/it] 939it [20:58, 1.41s/it] 940it [20:59, 1.42s/it] 941it [21:01, 1.42s/it] 942it [21:02, 1.42s/it] 943it [21:03, 1.42s/it] 944it [21:05, 1.41s/it] 945it [21:06, 1.41s/it] 946it [21:08, 1.42s/it] 947it [21:09, 1.41s/it] 948it [21:11, 1.41s/it] 949it [21:12, 1.41s/it] 950it [21:13, 1.41s/it] 951it [21:15, 1.41s/it] 952it [21:16, 1.41s/it] 953it [21:18, 1.41s/it] 954it [21:19, 1.41s/it] 955it [21:20, 1.41s/it] 956it [21:22, 1.41s/it] 957it [21:23, 1.41s/it] 958it [21:25, 1.41s/it] 959it [21:26, 1.41s/it] 960it [21:27, 1.41s/it] 961it [21:29, 1.41s/it] 962it [21:30, 1.41s/it] 963it [21:32, 1.41s/it] 964it [21:33, 1.41s/it] 965it [21:35, 1.40s/it] 966it [21:36, 1.40s/it] 967it [21:37, 1.40s/it] 968it [21:39, 1.40s/it] 969it [21:40, 1.40s/it] 970it [21:42, 1.40s/it] 971it [21:43, 1.40s/it] 972it [21:44, 1.40s/it] 973it [21:46, 1.39s/it] 974it [21:47, 1.39s/it] 975it [21:48, 1.39s/it] 976it [21:50, 1.40s/it] 977it [21:51, 1.39s/it] 978it [21:53, 1.39s/it] 979it [21:54, 1.39s/it] 980it [21:55, 1.38s/it] 981it [21:57, 1.39s/it] 982it [21:58, 1.38s/it] 983it [22:00, 1.38s/it] 984it [22:01, 1.38s/it] 985it [22:02, 1.38s/it] 986it [22:04, 1.38s/it] 987it [22:05, 1.38s/it] 988it [22:06, 1.38s/it] 989it [22:08, 1.38s/it] 990it [22:09, 1.38s/it] 991it [22:11, 1.39s/it] 992it [22:12, 1.39s/it] 993it [22:13, 1.40s/it] 994it [22:15, 1.40s/it] 995it [22:16, 1.40s/it] 996it [22:18, 1.41s/it] 997it [22:19, 1.41s/it] 998it [22:20, 1.41s/it] 999it [22:22, 1.41s/it] 1000it [22:23, 1.41s/it] 1000it [22:23, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:24.253302 diff --git a/chunked/d4-dock_040.csv.gz b/chunked/d4-dock_040.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..5ad977fe8e5cadc581ea8b5a2f52d7cb584a3184 --- /dev/null +++ b/chunked/d4-dock_040.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8132e9b0fea3c16707ad8870a1440d7b5aeedfc7dce52442660de848bf8f14b2 +size 34082686 diff --git a/chunked/d4-dock_040.log b/chunked/d4-dock_040.log new file mode 100644 index 0000000000000000000000000000000000000000..e3bf28862882d879ac8613147fe5fb639599efbf --- /dev/null +++ b/chunked/d4-dock_040.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.34s/it] 3it [00:03, 1.33s/it] 4it [00:05, 1.33s/it] 5it [00:06, 1.32s/it] 6it [00:07, 1.32s/it] 7it [00:09, 1.32s/it] 8it [00:10, 1.31s/it] 9it [00:11, 1.32s/it] 10it [00:13, 1.32s/it] 11it [00:14, 1.32s/it] 12it [00:15, 1.32s/it] 13it [00:17, 1.32s/it] 14it [00:18, 1.31s/it] 15it [00:19, 1.31s/it] 16it [00:21, 1.31s/it] 17it [00:22, 1.30s/it] 18it [00:23, 1.31s/it] 19it [00:25, 1.31s/it] 20it [00:26, 1.31s/it] 21it [00:27, 1.31s/it] 22it [00:28, 1.31s/it] 23it [00:30, 1.31s/it] 24it [00:31, 1.31s/it] 25it [00:32, 1.31s/it] 26it [00:34, 1.30s/it] 27it [00:35, 1.31s/it] 28it [00:36, 1.31s/it] 29it [00:38, 1.31s/it] 30it [00:39, 1.31s/it] 31it [00:40, 1.31s/it] 32it [00:42, 1.31s/it] 33it 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1.22s/it] 991it [21:58, 1.22s/it] 992it [21:59, 1.22s/it] 993it [22:00, 1.21s/it] 994it [22:02, 1.22s/it] 995it [22:03, 1.22s/it] 996it [22:04, 1.22s/it] 997it [22:05, 1.22s/it] 998it [22:06, 1.22s/it] 999it [22:08, 1.22s/it] 1000it [22:09, 1.22s/it] 1000it [22:09, 1.33s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:09.882779 diff --git a/chunked/d4-dock_041.csv.gz b/chunked/d4-dock_041.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..a2bc75531ccfe6be108efd455850f622ee3c3cdb --- /dev/null +++ b/chunked/d4-dock_041.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:474e08dca68fff6bfd7bcdd48890231561abb6cce4aeba5a926ff632bb82b228 +size 31963093 diff --git a/chunked/d4-dock_041.log b/chunked/d4-dock_041.log new file mode 100644 index 0000000000000000000000000000000000000000..870da106c74522908d6357eda6c232edd44e8855 --- /dev/null +++ b/chunked/d4-dock_041.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.26s/it] 2it [00:02, 1.25s/it] 3it [00:03, 1.25s/it] 4it [00:04, 1.24s/it] 5it [00:06, 1.24s/it] 6it [00:07, 1.24s/it] 7it [00:08, 1.24s/it] 8it [00:09, 1.24s/it] 9it [00:11, 1.24s/it] 10it [00:12, 1.24s/it] 11it [00:13, 1.24s/it] 12it [00:14, 1.24s/it] 13it [00:16, 1.23s/it] 14it [00:17, 1.23s/it] 15it [00:18, 1.24s/it] 16it [00:19, 1.24s/it] 17it [00:21, 1.24s/it] 18it [00:22, 1.24s/it] 19it [00:23, 1.25s/it] 20it [00:24, 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1.29s/it] 979it [20:09, 1.29s/it] 980it [20:10, 1.30s/it] 981it [20:12, 1.30s/it] 982it [20:13, 1.30s/it] 983it [20:14, 1.30s/it] 984it [20:16, 1.30s/it] 985it [20:17, 1.30s/it] 986it [20:18, 1.29s/it] 987it [20:20, 1.29s/it] 988it [20:21, 1.29s/it] 989it [20:22, 1.29s/it] 990it [20:23, 1.29s/it] 991it [20:25, 1.29s/it] 992it [20:26, 1.29s/it] 993it [20:27, 1.29s/it] 994it [20:29, 1.29s/it] 995it [20:30, 1.29s/it] 996it [20:31, 1.28s/it] 997it [20:32, 1.28s/it] 998it [20:34, 1.28s/it] 999it [20:35, 1.28s/it] 1000it [20:36, 1.28s/it] 1000it [20:36, 1.24s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:20:37.199566 diff --git a/chunked/d4-dock_042.csv.gz b/chunked/d4-dock_042.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..ab7a128561c60ac724c0be6510f7e1272c85b78e --- /dev/null +++ b/chunked/d4-dock_042.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0bcf3e00d8b38cb87c7f4adc95d79e54d496ff3a96e7e2e84d720a89978d9bca +size 34461220 diff --git a/chunked/d4-dock_042.log b/chunked/d4-dock_042.log new file mode 100644 index 0000000000000000000000000000000000000000..abe36030b293732f480c5d673031de572c904323 --- /dev/null +++ b/chunked/d4-dock_042.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.29s/it] 2it [00:02, 1.31s/it] 3it [00:03, 1.32s/it] 4it [00:05, 1.32s/it] 5it [00:06, 1.33s/it] 6it [00:07, 1.32s/it] 7it 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[14:50, 1.35s/it] 676it [14:51, 1.35s/it] 677it [14:53, 1.35s/it] 678it [14:54, 1.35s/it] 679it [14:55, 1.35s/it] 680it [14:57, 1.35s/it] 681it [14:58, 1.34s/it] 682it [14:59, 1.34s/it] 683it [15:01, 1.34s/it] 684it [15:02, 1.33s/it] 685it [15:03, 1.33s/it] 686it [15:05, 1.32s/it] 687it [15:06, 1.32s/it] 688it [15:07, 1.33s/it] 689it [15:09, 1.32s/it] 690it [15:10, 1.32s/it] 691it [15:11, 1.33s/it] 692it [15:13, 1.33s/it] 693it [15:14, 1.33s/it] 694it [15:15, 1.33s/it] 695it [15:17, 1.34s/it] 696it [15:18, 1.34s/it] 697it [15:19, 1.34s/it] 698it [15:21, 1.35s/it] 699it [15:22, 1.35s/it] 700it [15:23, 1.35s/it] 701it [15:25, 1.36s/it] 702it [15:26, 1.35s/it] 703it [15:27, 1.35s/it] 704it [15:29, 1.34s/it] 705it [15:30, 1.34s/it] 706it [15:31, 1.34s/it] 707it [15:33, 1.33s/it] 708it [15:34, 1.34s/it] 709it [15:35, 1.34s/it] 710it [15:37, 1.34s/it] 711it [15:38, 1.34s/it] 712it [15:39, 1.35s/it] 713it [15:41, 1.35s/it] 714it [15:42, 1.34s/it] 715it [15:43, 1.34s/it] 716it [15:45, 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[16:40, 1.31s/it] 759it [16:41, 1.31s/it] 760it [16:42, 1.31s/it] 761it [16:44, 1.31s/it] 762it [16:45, 1.30s/it] 763it [16:46, 1.30s/it] 764it [16:48, 1.31s/it] 765it [16:49, 1.31s/it] 766it [16:50, 1.32s/it] 767it [16:52, 1.32s/it] 768it [16:53, 1.32s/it] 769it [16:54, 1.32s/it] 770it [16:56, 1.33s/it] 771it [16:57, 1.32s/it] 772it [16:58, 1.33s/it] 773it [17:00, 1.33s/it] 774it [17:01, 1.33s/it] 775it [17:02, 1.33s/it] 776it [17:04, 1.34s/it] 777it [17:05, 1.34s/it] 778it [17:06, 1.34s/it] 779it [17:08, 1.34s/it] 780it [17:09, 1.33s/it] 781it [17:10, 1.34s/it] 782it [17:12, 1.34s/it] 783it [17:13, 1.34s/it] 784it [17:14, 1.34s/it] 785it [17:16, 1.34s/it] 786it [17:17, 1.33s/it] 787it [17:18, 1.33s/it] 788it [17:20, 1.34s/it] 789it [17:21, 1.34s/it] 790it [17:22, 1.34s/it] 791it [17:24, 1.34s/it] 792it [17:25, 1.35s/it] 793it [17:26, 1.35s/it] 794it [17:28, 1.34s/it] 795it [17:29, 1.33s/it] 796it [17:30, 1.32s/it] 797it [17:32, 1.32s/it] 798it [17:33, 1.31s/it] 799it [17:34, 1.31s/it] 800it [17:36, 1.31s/it] 801it [17:37, 1.30s/it] 802it [17:38, 1.29s/it] 803it [17:39, 1.29s/it] 804it [17:41, 1.28s/it] 805it [17:42, 1.28s/it] 806it [17:43, 1.29s/it] 807it [17:45, 1.30s/it] 808it [17:46, 1.31s/it] 809it [17:47, 1.32s/it] 810it [17:49, 1.33s/it] 811it [17:50, 1.33s/it] 812it [17:51, 1.34s/it] 813it [17:53, 1.33s/it] 814it [17:54, 1.33s/it] 815it [17:55, 1.34s/it] 816it [17:57, 1.34s/it] 817it [17:58, 1.33s/it] 818it [17:59, 1.34s/it] 819it [18:01, 1.33s/it] 820it [18:02, 1.34s/it] 821it [18:03, 1.33s/it] 822it [18:05, 1.34s/it] 823it [18:06, 1.34s/it] 824it [18:07, 1.35s/it] 825it [18:09, 1.35s/it] 826it [18:10, 1.34s/it] 827it [18:11, 1.35s/it] 828it [18:13, 1.33s/it] 829it [18:14, 1.32s/it] 830it [18:15, 1.32s/it] 831it [18:17, 1.31s/it] 832it [18:18, 1.32s/it] 833it [18:19, 1.31s/it] 834it [18:21, 1.31s/it] 835it [18:22, 1.32s/it] 836it [18:23, 1.32s/it] 837it [18:25, 1.32s/it] 838it [18:26, 1.32s/it] 839it [18:27, 1.32s/it] 840it [18:29, 1.33s/it] 841it 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1.29s/it] 883it [19:25, 1.31s/it] 884it [19:27, 1.31s/it] 885it [19:28, 1.31s/it] 886it [19:29, 1.32s/it] 887it [19:31, 1.32s/it] 888it [19:32, 1.32s/it] 889it [19:33, 1.32s/it] 890it [19:35, 1.31s/it] 891it [19:36, 1.30s/it] 892it [19:37, 1.30s/it] 893it [19:38, 1.30s/it] 894it [19:40, 1.31s/it] 895it [19:41, 1.32s/it] 896it [19:42, 1.32s/it] 897it [19:44, 1.32s/it] 898it [19:45, 1.32s/it] 899it [19:46, 1.32s/it] 900it [19:48, 1.32s/it] 901it [19:49, 1.33s/it] 902it [19:50, 1.33s/it] 903it [19:52, 1.34s/it] 904it [19:53, 1.34s/it] 905it [19:54, 1.33s/it] 906it [19:56, 1.33s/it] 907it [19:57, 1.32s/it] 908it [19:58, 1.32s/it] 909it [20:00, 1.31s/it] 910it [20:01, 1.30s/it] 911it [20:02, 1.29s/it] 912it [20:03, 1.29s/it] 913it [20:05, 1.29s/it] 914it [20:06, 1.28s/it] 915it [20:07, 1.29s/it] 916it [20:09, 1.30s/it] 917it [20:10, 1.30s/it] 918it [20:11, 1.31s/it] 919it [20:13, 1.31s/it] 920it [20:14, 1.33s/it] 921it [20:15, 1.33s/it] 922it [20:17, 1.33s/it] 923it [20:18, 1.33s/it] 924it [20:19, 1.33s/it] 925it [20:21, 1.33s/it] 926it [20:22, 1.33s/it] 927it [20:23, 1.33s/it] 928it [20:25, 1.34s/it] 929it [20:26, 1.34s/it] 930it [20:27, 1.34s/it] 931it [20:29, 1.33s/it] 932it [20:30, 1.33s/it] 933it [20:31, 1.33s/it] 934it [20:33, 1.33s/it] 935it [20:34, 1.34s/it] 936it [20:35, 1.35s/it] 937it [20:37, 1.35s/it] 938it [20:38, 1.35s/it] 939it [20:39, 1.35s/it] 940it [20:41, 1.36s/it] 941it [20:42, 1.36s/it] 942it [20:43, 1.35s/it] 943it [20:45, 1.35s/it] 944it [20:46, 1.34s/it] 945it [20:47, 1.33s/it] 946it [20:49, 1.32s/it] 947it [20:50, 1.31s/it] 948it [20:51, 1.31s/it] 949it [20:53, 1.32s/it] 950it [20:54, 1.32s/it] 951it [20:55, 1.32s/it] 952it [20:57, 1.32s/it] 953it [20:58, 1.32s/it] 954it [20:59, 1.32s/it] 955it [21:01, 1.32s/it] 956it [21:02, 1.32s/it] 957it [21:03, 1.33s/it] 958it [21:05, 1.33s/it] 959it [21:06, 1.33s/it] 960it [21:07, 1.34s/it] 961it [21:09, 1.34s/it] 962it [21:10, 1.33s/it] 963it [21:11, 1.33s/it] 964it [21:13, 1.33s/it] 965it [21:14, 1.33s/it] 966it [21:15, 1.33s/it] 967it [21:17, 1.33s/it] 968it [21:18, 1.33s/it] 969it [21:19, 1.33s/it] 970it [21:21, 1.32s/it] 971it [21:22, 1.32s/it] 972it [21:23, 1.31s/it] 973it [21:24, 1.30s/it] 974it [21:26, 1.30s/it] 975it [21:27, 1.30s/it] 976it [21:28, 1.30s/it] 977it [21:30, 1.31s/it] 978it [21:31, 1.31s/it] 979it [21:32, 1.32s/it] 980it [21:34, 1.32s/it] 981it [21:35, 1.31s/it] 982it [21:36, 1.31s/it] 983it [21:38, 1.31s/it] 984it [21:39, 1.31s/it] 985it [21:40, 1.31s/it] 986it [21:41, 1.32s/it] 987it [21:43, 1.32s/it] 988it [21:44, 1.31s/it] 989it [21:45, 1.31s/it] 990it [21:47, 1.31s/it] 991it [21:48, 1.31s/it] 992it [21:49, 1.31s/it] 993it [21:51, 1.31s/it] 994it [21:52, 1.30s/it] 995it [21:53, 1.31s/it] 996it [21:55, 1.30s/it] 997it [21:56, 1.29s/it] 998it [21:57, 1.29s/it] 999it [21:58, 1.30s/it] 1000it [22:00, 1.30s/it] 1000it [22:00, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:00.729748 diff --git a/chunked/d4-dock_043.csv.gz b/chunked/d4-dock_043.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..a7c14ffa260f12aa908610513bac0b87ac1c2b1a --- /dev/null +++ b/chunked/d4-dock_043.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e623ac60b648c313fb69c2cadd1ac0095f51b35e6884110ea5f0ae728a4e4cf6 +size 33518006 diff --git a/chunked/d4-dock_043.log b/chunked/d4-dock_043.log new file mode 100644 index 0000000000000000000000000000000000000000..fea48cf97fe3076e8fc39297d12dc62264965f78 --- /dev/null +++ b/chunked/d4-dock_043.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.39s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.37s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.36s/it] 6it [00:08, 1.35s/it] 7it [00:09, 1.35s/it] 8it [00:10, 1.34s/it] 9it [00:12, 1.34s/it] 10it [00:13, 1.34s/it] 11it [00:14, 1.34s/it] 12it [00:16, 1.35s/it] 13it [00:17, 1.35s/it] 14it [00:18, 1.35s/it] 15it [00:20, 1.35s/it] 16it [00:21, 1.35s/it] 17it [00:22, 1.35s/it] 18it [00:24, 1.34s/it] 19it [00:25, 1.34s/it] 20it [00:26, 1.33s/it] 21it [00:28, 1.33s/it] 22it [00:29, 1.34s/it] 23it [00:30, 1.35s/it] 24it [00:32, 1.35s/it] 25it [00:33, 1.35s/it] 26it [00:35, 1.35s/it] 27it [00:36, 1.35s/it] 28it [00:37, 1.35s/it] 29it [00:39, 1.35s/it] 30it [00:40, 1.35s/it] 31it [00:41, 1.35s/it] 32it [00:43, 1.34s/it] 33it [00:44, 1.33s/it] 34it [00:45, 1.33s/it] 35it [00:47, 1.34s/it] 36it [00:48, 1.34s/it] 37it [00:49, 1.35s/it] 38it [00:51, 1.35s/it] 39it [00:52, 1.35s/it] 40it [00:53, 1.34s/it] 41it [00:55, 1.33s/it] 42it [00:56, 1.33s/it] 43it [00:57, 1.32s/it] 44it [00:59, 1.32s/it] 45it [01:00, 1.32s/it] 46it [01:01, 1.32s/it] 47it [01:03, 1.32s/it] 48it [01:04, 1.32s/it] 49it [01:05, 1.33s/it] 50it [01:07, 1.34s/it] 51it [01:08, 1.35s/it] 52it [01:09, 1.35s/it] 53it [01:11, 1.34s/it] 54it [01:12, 1.35s/it] 55it [01:13, 1.35s/it] 56it [01:15, 1.36s/it] 57it [01:16, 1.35s/it] 58it [01:17, 1.34s/it] 59it [01:19, 1.34s/it] 60it [01:20, 1.33s/it] 61it [01:21, 1.33s/it] 62it [01:23, 1.33s/it] 63it [01:24, 1.34s/it] 64it [01:25, 1.34s/it] 65it [01:27, 1.34s/it] 66it [01:28, 1.34s/it] 67it [01:29, 1.34s/it] 68it [01:31, 1.34s/it] 69it [01:32, 1.34s/it] 70it [01:33, 1.34s/it] 71it [01:35, 1.35s/it] 72it [01:36, 1.35s/it] 73it [01:38, 1.35s/it] 74it [01:39, 1.34s/it] 75it [01:40, 1.34s/it] 76it [01:42, 1.34s/it] 77it [01:43, 1.34s/it] 78it [01:44, 1.34s/it] 79it [01:46, 1.34s/it] 80it [01:47, 1.35s/it] 81it [01:48, 1.35s/it] 82it [01:50, 1.35s/it] 83it [01:51, 1.35s/it] 84it [01:52, 1.35s/it] 85it [01:54, 1.34s/it] 86it [01:55, 1.33s/it] 87it [01:56, 1.33s/it] 88it [01:58, 1.33s/it] 89it [01:59, 1.33s/it] 90it [02:00, 1.31s/it] 91it [02:02, 1.31s/it] 92it [02:03, 1.30s/it] 93it [02:04, 1.31s/it] 94it [02:05, 1.31s/it] 95it [02:07, 1.31s/it] 96it [02:08, 1.31s/it] 97it [02:09, 1.31s/it] 98it [02:11, 1.30s/it] 99it [02:12, 1.31s/it] 100it [02:13, 1.31s/it] 101it [02:15, 1.32s/it] 102it [02:16, 1.33s/it] 103it [02:17, 1.34s/it] 104it [02:19, 1.34s/it] 105it [02:20, 1.33s/it] 106it [02:21, 1.33s/it] 107it [02:23, 1.33s/it] 108it [02:24, 1.34s/it] 109it [02:25, 1.34s/it] 110it [02:27, 1.35s/it] 111it [02:28, 1.34s/it] 112it [02:29, 1.34s/it] 113it [02:31, 1.34s/it] 114it [02:32, 1.34s/it] 115it [02:33, 1.34s/it] 116it [02:35, 1.34s/it] 117it [02:36, 1.33s/it] 118it [02:37, 1.32s/it] 119it [02:39, 1.32s/it] 120it [02:40, 1.32s/it] 121it [02:41, 1.32s/it] 122it [02:43, 1.30s/it] 123it [02:44, 1.30s/it] 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1.33s/it] 166it [03:40, 1.33s/it] 167it [03:42, 1.33s/it] 168it [03:43, 1.33s/it] 169it [03:44, 1.33s/it] 170it [03:46, 1.32s/it] 171it [03:47, 1.32s/it] 172it [03:48, 1.32s/it] 173it [03:50, 1.33s/it] 174it [03:51, 1.32s/it] 175it [03:52, 1.33s/it] 176it [03:53, 1.33s/it] 177it [03:55, 1.34s/it] 178it [03:56, 1.34s/it] 179it [03:58, 1.34s/it] 180it [03:59, 1.34s/it] 181it [04:00, 1.33s/it] 182it [04:01, 1.32s/it] 183it [04:03, 1.32s/it] 184it [04:04, 1.31s/it] 185it [04:05, 1.31s/it] 186it [04:07, 1.30s/it] 187it [04:08, 1.31s/it] 188it [04:09, 1.32s/it] 189it [04:11, 1.32s/it] 190it [04:12, 1.32s/it] 191it [04:13, 1.33s/it] 192it [04:15, 1.34s/it] 193it [04:16, 1.34s/it] 194it [04:17, 1.34s/it] 195it [04:19, 1.33s/it] 196it [04:20, 1.34s/it] 197it [04:21, 1.34s/it] 198it [04:23, 1.35s/it] 199it [04:24, 1.35s/it] 200it [04:25, 1.35s/it] 201it [04:27, 1.35s/it] 202it [04:28, 1.36s/it] 203it [04:30, 1.36s/it] 204it [04:31, 1.36s/it] 205it [04:32, 1.35s/it] 206it [04:34, 1.35s/it] 207it [04:35, 1.34s/it] 208it [04:36, 1.34s/it] 209it [04:38, 1.34s/it] 210it [04:39, 1.33s/it] 211it [04:40, 1.33s/it] 212it [04:42, 1.33s/it] 213it [04:43, 1.32s/it] 214it [04:44, 1.32s/it] 215it [04:45, 1.32s/it] 216it [04:47, 1.32s/it] 217it [04:48, 1.32s/it] 218it [04:49, 1.33s/it] 219it [04:51, 1.33s/it] 220it [04:52, 1.33s/it] 221it [04:54, 1.34s/it] 222it [04:55, 1.34s/it] 223it [04:56, 1.33s/it] 224it [04:57, 1.33s/it] 225it [04:59, 1.33s/it] 226it [05:00, 1.34s/it] 227it [05:02, 1.34s/it] 228it [05:03, 1.34s/it] 229it [05:04, 1.34s/it] 230it [05:06, 1.34s/it] 231it [05:07, 1.35s/it] 232it [05:08, 1.34s/it] 233it [05:10, 1.34s/it] 234it [05:11, 1.34s/it] 235it [05:12, 1.34s/it] 236it [05:14, 1.34s/it] 237it [05:15, 1.34s/it] 238it [05:16, 1.34s/it] 239it [05:18, 1.34s/it] 240it [05:19, 1.34s/it] 241it [05:20, 1.34s/it] 242it [05:22, 1.34s/it] 243it [05:23, 1.34s/it] 244it [05:24, 1.34s/it] 245it [05:26, 1.35s/it] 246it [05:27, 1.35s/it] 247it [05:28, 1.35s/it] 248it [05:30, 1.35s/it] 249it [05:31, 1.35s/it] 250it [05:32, 1.35s/it] 251it [05:34, 1.35s/it] 252it [05:35, 1.35s/it] 253it [05:36, 1.35s/it] 254it [05:38, 1.35s/it] 255it [05:39, 1.36s/it] 256it [05:41, 1.36s/it] 257it [05:42, 1.36s/it] 258it [05:43, 1.35s/it] 259it [05:45, 1.35s/it] 260it [05:46, 1.36s/it] 261it [05:47, 1.36s/it] 262it [05:49, 1.35s/it] 263it [05:50, 1.36s/it] 264it [05:51, 1.35s/it] 265it [05:53, 1.36s/it] 266it [05:54, 1.36s/it] 267it [05:55, 1.36s/it] 268it [05:57, 1.36s/it] 269it [05:58, 1.36s/it] 270it [06:00, 1.36s/it] 271it [06:01, 1.36s/it] 272it [06:02, 1.35s/it] 273it [06:04, 1.35s/it] 274it [06:05, 1.35s/it] 275it [06:06, 1.35s/it] 276it [06:08, 1.35s/it] 277it [06:09, 1.35s/it] 278it [06:10, 1.35s/it] 279it [06:12, 1.34s/it] 280it [06:13, 1.33s/it] 281it [06:14, 1.32s/it] 282it [06:16, 1.32s/it] 283it [06:17, 1.32s/it] 284it [06:18, 1.33s/it] 285it [06:20, 1.33s/it] 286it [06:21, 1.33s/it] 287it [06:22, 1.33s/it] 288it [06:24, 1.33s/it] 289it [06:25, 1.33s/it] 290it [06:26, 1.32s/it] 291it [06:28, 1.32s/it] 292it [06:29, 1.34s/it] 293it [06:30, 1.35s/it] 294it [06:32, 1.35s/it] 295it [06:33, 1.35s/it] 296it [06:34, 1.35s/it] 297it [06:36, 1.35s/it] 298it [06:37, 1.35s/it] 299it [06:38, 1.34s/it] 300it [06:40, 1.35s/it] 301it [06:41, 1.35s/it] 302it [06:42, 1.36s/it] 303it [06:44, 1.36s/it] 304it [06:45, 1.37s/it] 305it [06:47, 1.37s/it] 306it [06:48, 1.37s/it] 307it [06:49, 1.37s/it] 308it [06:51, 1.37s/it] 309it [06:52, 1.36s/it] 310it [06:53, 1.35s/it] 311it [06:55, 1.35s/it] 312it [06:56, 1.34s/it] 313it [06:57, 1.35s/it] 314it [06:59, 1.35s/it] 315it [07:00, 1.35s/it] 316it [07:01, 1.35s/it] 317it [07:03, 1.35s/it] 318it [07:04, 1.35s/it] 319it [07:05, 1.34s/it] 320it [07:07, 1.33s/it] 321it [07:08, 1.33s/it] 322it [07:09, 1.33s/it] 323it [07:11, 1.33s/it] 324it [07:12, 1.33s/it] 325it [07:13, 1.33s/it] 326it [07:15, 1.33s/it] 327it [07:16, 1.32s/it] 328it [07:17, 1.32s/it] 329it [07:19, 1.32s/it] 330it [07:20, 1.33s/it] 331it [07:21, 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[08:18, 1.32s/it] 374it [08:19, 1.32s/it] 375it [08:21, 1.32s/it] 376it [08:22, 1.33s/it] 377it [08:23, 1.32s/it] 378it [08:25, 1.32s/it] 379it [08:26, 1.33s/it] 380it [08:27, 1.35s/it] 381it [08:29, 1.36s/it] 382it [08:30, 1.37s/it] 383it [08:31, 1.38s/it] 384it [08:33, 1.38s/it] 385it [08:34, 1.38s/it] 386it [08:36, 1.38s/it] 387it [08:37, 1.38s/it] 388it [08:38, 1.38s/it] 389it [08:40, 1.38s/it] 390it [08:41, 1.37s/it] 391it [08:42, 1.35s/it] 392it [08:44, 1.33s/it] 393it [08:45, 1.32s/it] 394it [08:46, 1.31s/it] 395it [08:48, 1.30s/it] 396it [08:49, 1.30s/it] 397it [08:50, 1.30s/it] 398it [08:51, 1.29s/it] 399it [08:53, 1.29s/it] 400it [08:54, 1.30s/it] 401it [08:55, 1.31s/it] 402it [08:57, 1.32s/it] 403it [08:58, 1.33s/it] 404it [08:59, 1.33s/it] 405it [09:01, 1.33s/it] 406it [09:02, 1.33s/it] 407it [09:03, 1.34s/it] 408it [09:05, 1.34s/it] 409it [09:06, 1.35s/it] 410it [09:07, 1.35s/it] 411it [09:09, 1.35s/it] 412it [09:10, 1.34s/it] 413it [09:11, 1.34s/it] 414it [09:13, 1.34s/it] 415it [09:14, 1.34s/it] 416it [09:15, 1.35s/it] 417it [09:17, 1.35s/it] 418it [09:18, 1.35s/it] 419it [09:20, 1.36s/it] 420it [09:21, 1.36s/it] 421it [09:22, 1.36s/it] 422it [09:24, 1.36s/it] 423it [09:25, 1.36s/it] 424it [09:26, 1.37s/it] 425it [09:28, 1.37s/it] 426it [09:29, 1.38s/it] 427it [09:31, 1.38s/it] 428it [09:32, 1.38s/it] 429it [09:33, 1.38s/it] 430it [09:35, 1.38s/it] 431it [09:36, 1.37s/it] 432it [09:37, 1.37s/it] 433it [09:39, 1.36s/it] 434it [09:40, 1.35s/it] 435it [09:41, 1.35s/it] 436it [09:43, 1.35s/it] 437it [09:44, 1.35s/it] 438it [09:45, 1.34s/it] 439it [09:47, 1.34s/it] 440it [09:48, 1.33s/it] 441it [09:49, 1.33s/it] 442it [09:51, 1.33s/it] 443it [09:52, 1.34s/it] 444it [09:53, 1.34s/it] 445it [09:55, 1.35s/it] 446it [09:56, 1.33s/it] 447it [09:57, 1.33s/it] 448it [09:59, 1.34s/it] 449it [10:00, 1.34s/it] 450it [10:02, 1.35s/it] 451it [10:03, 1.36s/it] 452it [10:04, 1.36s/it] 453it [10:06, 1.37s/it] 454it [10:07, 1.37s/it] 455it [10:08, 1.38s/it] 456it 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1.34s/it] 996it [22:22, 1.35s/it] 997it [22:24, 1.36s/it] 998it [22:25, 1.36s/it] 999it [22:26, 1.36s/it] 1000it [22:28, 1.36s/it] 1000it [22:28, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:28.711452 diff --git a/chunked/d4-dock_044.csv.gz b/chunked/d4-dock_044.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..d9deb65a267ca47c1869945640b03907c2575566 --- /dev/null +++ b/chunked/d4-dock_044.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2e1e1532f06fd180f92ab7318571fde469ea130673449d779955c83172b2f779 +size 34885770 diff --git a/chunked/d4-dock_044.log b/chunked/d4-dock_044.log new file mode 100644 index 0000000000000000000000000000000000000000..0aea7ea279e80a2c6d16c4cda4e35a24e42ccf32 --- /dev/null +++ b/chunked/d4-dock_044.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.35s/it] 2it [00:02, 1.34s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.35s/it] 5it [00:06, 1.34s/it] 6it [00:08, 1.34s/it] 7it [00:09, 1.34s/it] 8it [00:10, 1.33s/it] 9it [00:12, 1.34s/it] 10it [00:13, 1.35s/it] 11it [00:14, 1.34s/it] 12it [00:16, 1.34s/it] 13it [00:17, 1.34s/it] 14it [00:18, 1.33s/it] 15it [00:20, 1.33s/it] 16it [00:21, 1.32s/it] 17it [00:22, 1.32s/it] 18it [00:24, 1.32s/it] 19it [00:25, 1.32s/it] 20it [00:26, 1.33s/it] 21it [00:28, 1.34s/it] 22it [00:29, 1.36s/it] 23it [00:30, 1.37s/it] 24it [00:32, 1.37s/it] 25it [00:33, 1.36s/it] 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[20:55, 1.33s/it] 943it [20:56, 1.33s/it] 944it [20:58, 1.33s/it] 945it [20:59, 1.33s/it] 946it [21:00, 1.33s/it] 947it [21:02, 1.33s/it] 948it [21:03, 1.33s/it] 949it [21:04, 1.33s/it] 950it [21:06, 1.33s/it] 951it [21:07, 1.34s/it] 952it [21:08, 1.34s/it] 953it [21:10, 1.34s/it] 954it [21:11, 1.35s/it] 955it [21:12, 1.35s/it] 956it [21:14, 1.36s/it] 957it [21:15, 1.36s/it] 958it [21:16, 1.36s/it] 959it [21:18, 1.36s/it] 960it [21:19, 1.35s/it] 961it [21:20, 1.35s/it] 962it [21:22, 1.34s/it] 963it [21:23, 1.35s/it] 964it [21:25, 1.34s/it] 965it [21:26, 1.34s/it] 966it [21:27, 1.34s/it] 967it [21:29, 1.34s/it] 968it [21:30, 1.33s/it] 969it [21:31, 1.32s/it] 970it [21:32, 1.32s/it] 971it [21:34, 1.32s/it] 972it [21:35, 1.32s/it] 973it [21:36, 1.32s/it] 974it [21:38, 1.32s/it] 975it [21:39, 1.31s/it] 976it [21:40, 1.32s/it] 977it [21:42, 1.32s/it] 978it [21:43, 1.32s/it] 979it [21:44, 1.33s/it] 980it [21:46, 1.33s/it] 981it [21:47, 1.33s/it] 982it [21:48, 1.33s/it] 983it [21:50, 1.33s/it] 984it [21:51, 1.33s/it] 985it [21:52, 1.33s/it] 986it [21:54, 1.32s/it] 987it [21:55, 1.32s/it] 988it [21:56, 1.32s/it] 989it [21:58, 1.33s/it] 990it [21:59, 1.33s/it] 991it [22:00, 1.33s/it] 992it [22:02, 1.33s/it] 993it [22:03, 1.33s/it] 994it [22:04, 1.33s/it] 995it [22:06, 1.33s/it] 996it [22:07, 1.33s/it] 997it [22:08, 1.33s/it] 998it [22:10, 1.32s/it] 999it [22:11, 1.32s/it] 1000it [22:12, 1.32s/it] 1000it [22:12, 1.33s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:13.255550 diff --git a/chunked/d4-dock_045.csv.gz b/chunked/d4-dock_045.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..836dced059e23a8fc851605e9d07b0c6dcded8b6 --- /dev/null +++ b/chunked/d4-dock_045.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:409f32bae4502f6b3c2d81f5cdd9a7e647fe58a6dfd4cc8bc2502130f5c5dc3d +size 34744458 diff --git a/chunked/d4-dock_045.log b/chunked/d4-dock_045.log new file mode 100644 index 0000000000000000000000000000000000000000..67069dfd8cf8142e2c02cd8d07bd9be7d6af499c --- /dev/null +++ b/chunked/d4-dock_045.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.32s/it] 2it [00:02, 1.32s/it] 3it [00:03, 1.32s/it] 4it [00:05, 1.32s/it] 5it [00:06, 1.32s/it] 6it [00:07, 1.32s/it] 7it [00:09, 1.32s/it] 8it [00:10, 1.32s/it] 9it [00:11, 1.32s/it] 10it [00:13, 1.32s/it] 11it [00:14, 1.32s/it] 12it [00:15, 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1.31s/it] 971it [21:27, 1.31s/it] 972it [21:28, 1.31s/it] 973it [21:29, 1.31s/it] 974it [21:31, 1.31s/it] 975it [21:32, 1.31s/it] 976it [21:33, 1.30s/it] 977it [21:34, 1.30s/it] 978it [21:36, 1.30s/it] 979it [21:37, 1.30s/it] 980it [21:38, 1.30s/it] 981it [21:40, 1.30s/it] 982it [21:41, 1.30s/it] 983it [21:42, 1.29s/it] 984it [21:43, 1.29s/it] 985it [21:45, 1.29s/it] 986it [21:46, 1.29s/it] 987it [21:47, 1.29s/it] 988it [21:49, 1.29s/it] 989it [21:50, 1.29s/it] 990it [21:51, 1.29s/it] 991it [21:52, 1.29s/it] 992it [21:54, 1.28s/it] 993it [21:55, 1.28s/it] 994it [21:56, 1.27s/it] 995it [21:58, 1.27s/it] 996it [21:59, 1.27s/it] 997it [22:00, 1.27s/it] 998it [22:01, 1.27s/it] 999it [22:03, 1.27s/it] 1000it [22:04, 1.26s/it] 1000it [22:04, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:04.841284 diff --git a/chunked/d4-dock_046.csv.gz b/chunked/d4-dock_046.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..73f5296fbd2196c856cbdd4f1b5a19a421239c0c --- /dev/null +++ b/chunked/d4-dock_046.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6bc656e021f366f46dde1872897a2c96447b5c7f84b028bfaf84707550f10d97 +size 34505923 diff --git a/chunked/d4-dock_046.log b/chunked/d4-dock_046.log new file mode 100644 index 0000000000000000000000000000000000000000..3b6681d3f9b302432b35be903e1f5f786c620ff4 --- /dev/null +++ b/chunked/d4-dock_046.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.33s/it] 2it [00:02, 1.31s/it] 3it [00:03, 1.31s/it] 4it [00:05, 1.32s/it] 5it [00:06, 1.32s/it] 6it [00:07, 1.32s/it] 7it [00:09, 1.32s/it] 8it [00:10, 1.32s/it] 9it [00:11, 1.32s/it] 10it [00:13, 1.32s/it] 11it [00:14, 1.32s/it] 12it [00:15, 1.31s/it] 13it [00:17, 1.31s/it] 14it [00:18, 1.31s/it] 15it [00:19, 1.31s/it] 16it [00:21, 1.31s/it] 17it [00:22, 1.31s/it] 18it [00:23, 1.31s/it] 19it [00:24, 1.31s/it] 20it [00:26, 1.31s/it] 21it [00:27, 1.31s/it] 22it [00:28, 1.31s/it] 23it [00:30, 1.31s/it] 24it [00:31, 1.32s/it] 25it [00:32, 1.32s/it] 26it [00:34, 1.32s/it] 27it [00:35, 1.33s/it] 28it [00:36, 1.32s/it] 29it [00:38, 1.32s/it] 30it [00:39, 1.32s/it] 31it [00:40, 1.32s/it] 32it [00:42, 1.32s/it] 33it [00:43, 1.32s/it] 34it [00:44, 1.31s/it] 35it [00:46, 1.31s/it] 36it [00:47, 1.30s/it] 37it [00:48, 1.30s/it] 38it [00:49, 1.31s/it] 39it [00:51, 1.31s/it] 40it [00:52, 1.31s/it] 41it [00:53, 1.31s/it] 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1.34s/it] 999it [22:15, 1.34s/it] 1000it [22:16, 1.34s/it] 1000it [22:16, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:16.826601 diff --git a/chunked/d4-dock_047.csv.gz b/chunked/d4-dock_047.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..43040f1783876899e06988de8547cb080b3fbad1 --- /dev/null +++ b/chunked/d4-dock_047.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7c4a96fd6319f4490f2fe246bfd8b97ea53be680268b964adc9cb454b77c1f2 +size 35163631 diff --git a/chunked/d4-dock_047.log b/chunked/d4-dock_047.log new file mode 100644 index 0000000000000000000000000000000000000000..94e0fd07206b9569c939f7d9a548d9fe81caf85b --- /dev/null +++ b/chunked/d4-dock_047.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.34s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.35s/it] 5it [00:06, 1.34s/it] 6it [00:08, 1.34s/it] 7it [00:09, 1.34s/it] 8it [00:10, 1.34s/it] 9it [00:12, 1.34s/it] 10it [00:13, 1.34s/it] 11it [00:14, 1.34s/it] 12it [00:16, 1.34s/it] 13it [00:17, 1.34s/it] 14it [00:18, 1.33s/it] 15it [00:20, 1.33s/it] 16it [00:21, 1.33s/it] 17it [00:22, 1.33s/it] 18it [00:24, 1.33s/it] 19it [00:25, 1.33s/it] 20it [00:26, 1.33s/it] 21it [00:28, 1.33s/it] 22it [00:29, 1.33s/it] 23it [00:30, 1.33s/it] 24it [00:32, 1.33s/it] 25it [00:33, 1.33s/it] 26it [00:34, 1.34s/it] 27it [00:36, 1.33s/it] 28it [00:37, 1.34s/it] 29it [00:38, 1.34s/it] 30it [00:40, 1.33s/it] 31it [00:41, 1.34s/it] 32it [00:42, 1.33s/it] 33it [00:44, 1.33s/it] 34it [00:45, 1.33s/it] 35it [00:46, 1.33s/it] 36it [00:48, 1.34s/it] 37it [00:49, 1.33s/it] 38it [00:50, 1.32s/it] 39it [00:52, 1.32s/it] 40it [00:53, 1.32s/it] 41it [00:54, 1.32s/it] 42it [00:56, 1.33s/it] 43it [00:57, 1.33s/it] 44it [00:58, 1.33s/it] 45it [01:00, 1.33s/it] 46it [01:01, 1.33s/it] 47it [01:02, 1.34s/it] 48it [01:04, 1.34s/it] 49it [01:05, 1.34s/it] 50it [01:06, 1.35s/it] 51it [01:08, 1.35s/it] 52it [01:09, 1.35s/it] 53it [01:10, 1.35s/it] 54it [01:12, 1.36s/it] 55it [01:13, 1.36s/it] 56it [01:14, 1.36s/it] 57it [01:16, 1.36s/it] 58it [01:17, 1.36s/it] 59it [01:19, 1.37s/it] 60it [01:20, 1.37s/it] 61it [01:21, 1.36s/it] 62it [01:23, 1.37s/it] 63it [01:24, 1.38s/it] 64it [01:25, 1.38s/it] 65it [01:27, 1.37s/it] 66it [01:28, 1.37s/it] 67it [01:29, 1.36s/it] 68it [01:31, 1.37s/it] 69it [01:32, 1.36s/it] 70it [01:34, 1.36s/it] 71it [01:35, 1.36s/it] 72it [01:36, 1.36s/it] 73it [01:38, 1.36s/it] 74it [01:39, 1.36s/it] 75it [01:40, 1.36s/it] 76it [01:42, 1.36s/it] 77it [01:43, 1.37s/it] 78it [01:44, 1.36s/it] 79it [01:46, 1.37s/it] 80it [01:47, 1.37s/it] 81it [01:49, 1.37s/it] 82it [01:50, 1.37s/it] 83it [01:51, 1.37s/it] 84it [01:53, 1.37s/it] 85it [01:54, 1.37s/it] 86it [01:55, 1.37s/it] 87it [01:57, 1.37s/it] 88it [01:58, 1.37s/it] 89it [02:00, 1.36s/it] 90it [02:01, 1.37s/it] 91it [02:02, 1.37s/it] 92it [02:04, 1.37s/it] 93it [02:05, 1.37s/it] 94it [02:06, 1.37s/it] 95it [02:08, 1.37s/it] 96it [02:09, 1.37s/it] 97it [02:10, 1.37s/it] 98it [02:12, 1.37s/it] 99it [02:13, 1.37s/it] 100it [02:15, 1.37s/it] 101it [02:16, 1.37s/it] 102it [02:17, 1.37s/it] 103it [02:19, 1.37s/it] 104it [02:20, 1.37s/it] 105it [02:21, 1.36s/it] 106it [02:23, 1.36s/it] 107it [02:24, 1.36s/it] 108it [02:25, 1.36s/it] 109it [02:27, 1.36s/it] 110it [02:28, 1.36s/it] 111it [02:30, 1.36s/it] 112it [02:31, 1.36s/it] 113it [02:32, 1.36s/it] 114it [02:34, 1.36s/it] 115it [02:35, 1.36s/it] 116it [02:36, 1.36s/it] 117it [02:38, 1.35s/it] 118it [02:39, 1.35s/it] 119it [02:40, 1.36s/it] 120it [02:42, 1.36s/it] 121it [02:43, 1.36s/it] 122it [02:45, 1.36s/it] 123it [02:46, 1.36s/it] 124it [02:47, 1.37s/it] 125it [02:49, 1.37s/it] 126it [02:50, 1.37s/it] 127it [02:51, 1.37s/it] 128it [02:53, 1.37s/it] 129it [02:54, 1.37s/it] 130it [02:55, 1.37s/it] 131it [02:57, 1.37s/it] 132it [02:58, 1.37s/it] 133it [03:00, 1.37s/it] 134it [03:01, 1.37s/it] 135it [03:02, 1.37s/it] 136it [03:04, 1.36s/it] 137it [03:05, 1.36s/it] 138it [03:06, 1.36s/it] 139it [03:08, 1.36s/it] 140it [03:09, 1.35s/it] 141it [03:10, 1.35s/it] 142it [03:12, 1.35s/it] 143it [03:13, 1.35s/it] 144it [03:14, 1.35s/it] 145it [03:16, 1.35s/it] 146it [03:17, 1.35s/it] 147it [03:19, 1.36s/it] 148it [03:20, 1.35s/it] 149it [03:21, 1.34s/it] 150it [03:23, 1.34s/it] 151it [03:24, 1.35s/it] 152it [03:25, 1.35s/it] 153it [03:27, 1.35s/it] 154it [03:28, 1.36s/it] 155it [03:29, 1.36s/it] 156it [03:31, 1.36s/it] 157it [03:32, 1.36s/it] 158it [03:33, 1.36s/it] 159it [03:35, 1.36s/it] 160it [03:36, 1.36s/it] 161it [03:38, 1.37s/it] 162it [03:39, 1.36s/it] 163it [03:40, 1.36s/it] 164it [03:42, 1.37s/it] 165it [03:43, 1.37s/it] 166it [03:44, 1.37s/it] 167it [03:46, 1.36s/it] 168it [03:47, 1.36s/it] 169it [03:48, 1.36s/it] 170it [03:50, 1.36s/it] 171it [03:51, 1.35s/it] 172it [03:53, 1.36s/it] 173it [03:54, 1.36s/it] 174it [03:55, 1.36s/it] 175it [03:57, 1.36s/it] 176it [03:58, 1.36s/it] 177it [03:59, 1.36s/it] 178it [04:01, 1.36s/it] 179it [04:02, 1.36s/it] 180it [04:03, 1.36s/it] 181it [04:05, 1.35s/it] 182it [04:06, 1.35s/it] 183it [04:07, 1.35s/it] 184it [04:09, 1.35s/it] 185it [04:10, 1.35s/it] 186it [04:11, 1.35s/it] 187it [04:13, 1.35s/it] 188it [04:14, 1.35s/it] 189it [04:16, 1.36s/it] 190it [04:17, 1.36s/it] 191it [04:18, 1.36s/it] 192it [04:20, 1.36s/it] 193it [04:21, 1.36s/it] 194it [04:22, 1.36s/it] 195it [04:24, 1.36s/it] 196it [04:25, 1.36s/it] 197it [04:26, 1.36s/it] 198it 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[08:09, 1.34s/it] 365it [08:10, 1.34s/it] 366it [08:12, 1.34s/it] 367it [08:13, 1.34s/it] 368it [08:14, 1.34s/it] 369it [08:16, 1.34s/it] 370it [08:17, 1.34s/it] 371it [08:19, 1.34s/it] 372it [08:20, 1.34s/it] 373it [08:21, 1.34s/it] 374it [08:23, 1.34s/it] 375it [08:24, 1.33s/it] 376it [08:25, 1.33s/it] 377it [08:26, 1.33s/it] 378it [08:28, 1.33s/it] 379it [08:29, 1.33s/it] 380it [08:30, 1.33s/it] 381it [08:32, 1.33s/it] 382it [08:33, 1.34s/it] 383it [08:34, 1.34s/it] 384it [08:36, 1.34s/it] 385it [08:37, 1.34s/it] 386it [08:39, 1.34s/it] 387it [08:40, 1.33s/it] 388it [08:41, 1.33s/it] 389it [08:42, 1.33s/it] 390it [08:44, 1.34s/it] 391it [08:45, 1.34s/it] 392it [08:47, 1.34s/it] 393it [08:48, 1.33s/it] 394it [08:49, 1.34s/it] 395it [08:51, 1.34s/it] 396it [08:52, 1.34s/it] 397it [08:53, 1.34s/it] 398it [08:55, 1.35s/it] 399it [08:56, 1.35s/it] 400it [08:57, 1.34s/it] 401it [08:59, 1.35s/it] 402it [09:00, 1.35s/it] 403it [09:01, 1.35s/it] 404it [09:03, 1.35s/it] 405it [09:04, 1.35s/it] 406it [09:05, 1.35s/it] 407it [09:07, 1.35s/it] 408it [09:08, 1.35s/it] 409it [09:09, 1.35s/it] 410it [09:11, 1.35s/it] 411it [09:12, 1.35s/it] 412it [09:13, 1.34s/it] 413it [09:15, 1.34s/it] 414it [09:16, 1.34s/it] 415it [09:17, 1.34s/it] 416it [09:19, 1.33s/it] 417it [09:20, 1.34s/it] 418it [09:21, 1.33s/it] 419it [09:23, 1.33s/it] 420it [09:24, 1.33s/it] 421it [09:25, 1.32s/it] 422it [09:27, 1.30s/it] 423it [09:28, 1.30s/it] 424it [09:29, 1.31s/it] 425it [09:31, 1.32s/it] 426it [09:32, 1.33s/it] 427it [09:33, 1.33s/it] 428it [09:35, 1.34s/it] 429it [09:36, 1.34s/it] 430it [09:37, 1.35s/it] 431it [09:39, 1.34s/it] 432it [09:40, 1.34s/it] 433it [09:41, 1.35s/it] 434it [09:43, 1.35s/it] 435it [09:44, 1.35s/it] 436it [09:45, 1.35s/it] 437it [09:47, 1.35s/it] 438it [09:48, 1.35s/it] 439it [09:49, 1.35s/it] 440it [09:51, 1.35s/it] 441it [09:52, 1.35s/it] 442it [09:54, 1.35s/it] 443it [09:55, 1.36s/it] 444it [09:56, 1.35s/it] 445it [09:58, 1.37s/it] 446it [09:59, 1.37s/it] 447it [10:00, 1.37s/it] 448it [10:02, 1.36s/it] 449it [10:03, 1.36s/it] 450it [10:04, 1.36s/it] 451it [10:06, 1.36s/it] 452it [10:07, 1.36s/it] 453it [10:09, 1.35s/it] 454it [10:10, 1.36s/it] 455it [10:11, 1.35s/it] 456it [10:13, 1.35s/it] 457it [10:14, 1.35s/it] 458it [10:15, 1.36s/it] 459it [10:17, 1.36s/it] 460it [10:18, 1.36s/it] 461it [10:19, 1.36s/it] 462it [10:21, 1.36s/it] 463it [10:22, 1.36s/it] 464it [10:23, 1.36s/it] 465it [10:25, 1.36s/it] 466it [10:26, 1.36s/it] 467it [10:28, 1.35s/it] 468it [10:29, 1.35s/it] 469it [10:30, 1.35s/it] 470it [10:32, 1.35s/it] 471it [10:33, 1.35s/it] 472it [10:34, 1.35s/it] 473it [10:36, 1.35s/it] 474it [10:37, 1.35s/it] 475it [10:38, 1.35s/it] 476it [10:40, 1.35s/it] 477it [10:41, 1.34s/it] 478it [10:42, 1.34s/it] 479it [10:44, 1.35s/it] 480it [10:45, 1.34s/it] 481it [10:46, 1.34s/it] 482it [10:48, 1.34s/it] 483it [10:49, 1.34s/it] 484it [10:50, 1.34s/it] 485it [10:52, 1.33s/it] 486it [10:53, 1.34s/it] 487it [10:54, 1.34s/it] 488it [10:56, 1.35s/it] 489it [10:57, 1.34s/it] 490it [10:58, 1.34s/it] 491it [11:00, 1.34s/it] 492it [11:01, 1.34s/it] 493it [11:02, 1.34s/it] 494it [11:04, 1.34s/it] 495it [11:05, 1.34s/it] 496it [11:06, 1.34s/it] 497it [11:08, 1.33s/it] 498it [11:09, 1.33s/it] 499it [11:10, 1.33s/it] 500it [11:12, 1.33s/it] 501it [11:13, 1.34s/it] 502it [11:14, 1.33s/it] 503it [11:16, 1.34s/it] 504it [11:17, 1.34s/it] 505it [11:18, 1.34s/it] 506it [11:20, 1.35s/it] 507it [11:21, 1.35s/it] 508it [11:23, 1.34s/it] 509it [11:24, 1.34s/it] 510it [11:25, 1.34s/it] 511it [11:27, 1.34s/it] 512it [11:28, 1.34s/it] 513it [11:29, 1.33s/it] 514it [11:31, 1.33s/it] 515it [11:32, 1.34s/it] 516it [11:33, 1.35s/it] 517it [11:35, 1.35s/it] 518it [11:36, 1.34s/it] 519it [11:37, 1.35s/it] 520it [11:39, 1.35s/it] 521it [11:40, 1.34s/it] 522it [11:41, 1.35s/it] 523it [11:43, 1.35s/it] 524it [11:44, 1.34s/it] 525it [11:45, 1.35s/it] 526it [11:47, 1.34s/it] 527it [11:48, 1.34s/it] 528it [11:49, 1.34s/it] 529it [11:51, 1.34s/it] 530it [11:52, 1.34s/it] 531it [11:53, 1.34s/it] 532it [11:55, 1.34s/it] 533it [11:56, 1.34s/it] 534it [11:57, 1.33s/it] 535it [11:59, 1.34s/it] 536it [12:00, 1.33s/it] 537it [12:01, 1.33s/it] 538it [12:03, 1.33s/it] 539it [12:04, 1.33s/it] 540it [12:05, 1.33s/it] 541it [12:07, 1.33s/it] 542it [12:08, 1.33s/it] 543it [12:09, 1.33s/it] 544it [12:11, 1.34s/it] 545it [12:12, 1.34s/it] 546it [12:13, 1.34s/it] 547it [12:15, 1.34s/it] 548it [12:16, 1.35s/it] 549it [12:17, 1.35s/it] 550it [12:19, 1.35s/it] 551it [12:20, 1.35s/it] 552it [12:22, 1.35s/it] 553it [12:23, 1.35s/it] 554it [12:24, 1.35s/it] 555it [12:26, 1.35s/it] 556it [12:27, 1.35s/it] 557it [12:28, 1.35s/it] 558it [12:30, 1.34s/it] 559it [12:31, 1.34s/it] 560it [12:32, 1.33s/it] 561it [12:34, 1.33s/it] 562it [12:35, 1.33s/it] 563it [12:36, 1.34s/it] 564it [12:38, 1.34s/it] 565it [12:39, 1.34s/it] 566it [12:40, 1.33s/it] 567it [12:42, 1.33s/it] 568it [12:43, 1.33s/it] 569it [12:44, 1.33s/it] 570it [12:46, 1.33s/it] 571it [12:47, 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[21:05, 1.34s/it] 946it [21:06, 1.34s/it] 947it [21:08, 1.33s/it] 948it [21:09, 1.34s/it] 949it [21:10, 1.34s/it] 950it [21:12, 1.34s/it] 951it [21:13, 1.34s/it] 952it [21:14, 1.33s/it] 953it [21:16, 1.33s/it] 954it [21:17, 1.33s/it] 955it [21:18, 1.33s/it] 956it [21:20, 1.33s/it] 957it [21:21, 1.33s/it] 958it [21:22, 1.33s/it] 959it [21:23, 1.33s/it] 960it [21:25, 1.33s/it] 961it [21:26, 1.33s/it] 962it [21:27, 1.33s/it] 963it [21:29, 1.33s/it] 964it [21:30, 1.33s/it] 965it [21:31, 1.33s/it] 966it [21:33, 1.33s/it] 967it [21:34, 1.33s/it] 968it [21:35, 1.33s/it] 969it [21:37, 1.32s/it] 970it [21:38, 1.33s/it] 971it [21:39, 1.33s/it] 972it [21:41, 1.33s/it] 973it [21:42, 1.33s/it] 974it [21:43, 1.33s/it] 975it [21:45, 1.33s/it] 976it [21:46, 1.33s/it] 977it [21:47, 1.33s/it] 978it [21:49, 1.33s/it] 979it [21:50, 1.32s/it] 980it [21:51, 1.32s/it] 981it [21:53, 1.32s/it] 982it [21:54, 1.32s/it] 983it [21:55, 1.32s/it] 984it [21:57, 1.33s/it] 985it [21:58, 1.33s/it] 986it [21:59, 1.32s/it] 987it [22:01, 1.32s/it] 988it [22:02, 1.31s/it] 989it [22:03, 1.31s/it] 990it [22:05, 1.31s/it] 991it [22:06, 1.31s/it] 992it [22:07, 1.30s/it] 993it [22:08, 1.30s/it] 994it [22:10, 1.29s/it] 995it [22:11, 1.29s/it] 996it [22:12, 1.29s/it] 997it [22:14, 1.29s/it] 998it [22:15, 1.29s/it] 999it [22:16, 1.28s/it] 1000it [22:17, 1.28s/it] 1000it [22:17, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:18.356896 diff --git a/chunked/d4-dock_048.csv.gz b/chunked/d4-dock_048.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..a37197b713f638191cdb0de5d48e053ac4e78b87 --- /dev/null +++ b/chunked/d4-dock_048.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cec36c8c1360ebbaf23c7b88c7ec815acf34bc29648c9ce09184e47032f727fc +size 34298422 diff --git a/chunked/d4-dock_048.log b/chunked/d4-dock_048.log new file mode 100644 index 0000000000000000000000000000000000000000..c0128b6892035c74cae0463fd5b9a38d39c4601c --- /dev/null +++ b/chunked/d4-dock_048.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.35s/it] 2it [00:02, 1.34s/it] 3it [00:03, 1.33s/it] 4it [00:05, 1.33s/it] 5it [00:06, 1.32s/it] 6it [00:07, 1.33s/it] 7it [00:09, 1.31s/it] 8it [00:10, 1.32s/it] 9it [00:11, 1.31s/it] 10it [00:13, 1.31s/it] 11it [00:14, 1.31s/it] 12it [00:15, 1.31s/it] 13it [00:17, 1.31s/it] 14it [00:18, 1.31s/it] 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[21:38, 1.32s/it] 974it [21:40, 1.32s/it] 975it [21:41, 1.33s/it] 976it [21:42, 1.33s/it] 977it [21:44, 1.32s/it] 978it [21:45, 1.31s/it] 979it [21:46, 1.31s/it] 980it [21:48, 1.31s/it] 981it [21:49, 1.31s/it] 982it [21:50, 1.31s/it] 983it [21:52, 1.31s/it] 984it [21:53, 1.30s/it] 985it [21:54, 1.30s/it] 986it [21:55, 1.31s/it] 987it [21:57, 1.31s/it] 988it [21:58, 1.32s/it] 989it [21:59, 1.32s/it] 990it [22:01, 1.32s/it] 991it [22:02, 1.32s/it] 992it [22:03, 1.32s/it] 993it [22:05, 1.32s/it] 994it [22:06, 1.32s/it] 995it [22:07, 1.33s/it] 996it [22:09, 1.33s/it] 997it [22:10, 1.34s/it] 998it [22:12, 1.35s/it] 999it [22:13, 1.36s/it] 1000it [22:14, 1.36s/it] 1000it [22:14, 1.33s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:15.302204 diff --git a/chunked/d4-dock_049.csv.gz b/chunked/d4-dock_049.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..6cb666a69b16af9fdd85b8dcd3157d1954c137cb --- /dev/null +++ b/chunked/d4-dock_049.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38a6c07e64b689a0f5151dcca4e4f7083135d8a58c0e2c040102dcd9092e87e6 +size 34775279 diff --git a/chunked/d4-dock_049.log b/chunked/d4-dock_049.log new file mode 100644 index 0000000000000000000000000000000000000000..5d0313ad573fad321371266a0207f4bb402e366e --- /dev/null +++ b/chunked/d4-dock_049.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.36s/it] 2it 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1.32s/it] 920it [20:23, 1.32s/it] 921it [20:24, 1.31s/it] 922it [20:26, 1.31s/it] 923it [20:27, 1.31s/it] 924it [20:28, 1.32s/it] 925it [20:30, 1.32s/it] 926it [20:31, 1.32s/it] 927it [20:32, 1.32s/it] 928it [20:33, 1.31s/it] 929it [20:35, 1.31s/it] 930it [20:36, 1.31s/it] 931it [20:37, 1.31s/it] 932it [20:39, 1.31s/it] 933it [20:40, 1.32s/it] 934it [20:41, 1.32s/it] 935it [20:43, 1.31s/it] 936it [20:44, 1.30s/it] 937it [20:45, 1.30s/it] 938it [20:47, 1.31s/it] 939it [20:48, 1.32s/it] 940it [20:49, 1.31s/it] 941it [20:51, 1.31s/it] 942it [20:52, 1.32s/it] 943it [20:53, 1.32s/it] 944it [20:55, 1.32s/it] 945it [20:56, 1.32s/it] 946it [20:57, 1.32s/it] 947it [20:59, 1.33s/it] 948it [21:00, 1.33s/it] 949it [21:01, 1.33s/it] 950it [21:02, 1.32s/it] 951it [21:04, 1.33s/it] 952it [21:05, 1.32s/it] 953it [21:06, 1.30s/it] 954it [21:08, 1.30s/it] 955it [21:09, 1.30s/it] 956it [21:10, 1.29s/it] 957it [21:12, 1.31s/it] 958it [21:13, 1.32s/it] 959it [21:14, 1.32s/it] 960it [21:16, 1.32s/it] 961it [21:17, 1.32s/it] 962it [21:18, 1.31s/it] 963it [21:19, 1.30s/it] 964it [21:21, 1.31s/it] 965it [21:22, 1.30s/it] 966it [21:23, 1.30s/it] 967it [21:25, 1.31s/it] 968it [21:26, 1.32s/it] 969it [21:27, 1.32s/it] 970it [21:29, 1.30s/it] 971it [21:30, 1.30s/it] 972it [21:31, 1.30s/it] 973it [21:33, 1.31s/it] 974it [21:34, 1.30s/it] 975it [21:35, 1.27s/it] 976it [21:36, 1.29s/it] 977it [21:38, 1.30s/it] 978it [21:39, 1.31s/it] 979it [21:40, 1.30s/it] 980it [21:42, 1.30s/it] 981it [21:43, 1.30s/it] 982it [21:44, 1.30s/it] 983it [21:46, 1.31s/it] 984it [21:47, 1.29s/it] 985it [21:48, 1.29s/it] 986it [21:49, 1.29s/it] 987it [21:51, 1.30s/it] 988it [21:52, 1.29s/it] 989it [21:53, 1.29s/it] 990it [21:55, 1.30s/it] 991it [21:56, 1.31s/it] 992it [21:57, 1.32s/it] 993it [21:59, 1.32s/it] 994it [22:00, 1.33s/it] 995it [22:01, 1.33s/it] 996it [22:03, 1.33s/it] 997it [22:04, 1.34s/it] 998it [22:05, 1.35s/it] 999it [22:07, 1.35s/it] 1000it [22:08, 1.34s/it] 1000it [22:08, 1.33s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:09.099127 diff --git a/chunked/d4-dock_050.csv.gz b/chunked/d4-dock_050.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..2de7399db328fec5c5882efabebe5a9ca3efe099 --- /dev/null +++ b/chunked/d4-dock_050.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fafec34c5532484b69967e907531696b9391ceddd114a7e0da5b4bf6ff130116 +size 34430640 diff --git a/chunked/d4-dock_050.log b/chunked/d4-dock_050.log new file mode 100644 index 0000000000000000000000000000000000000000..838236ac19ed62ac697e6f90bda8714141f9bec5 --- /dev/null +++ b/chunked/d4-dock_050.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.32s/it] 3it [00:03, 1.32s/it] 4it [00:05, 1.33s/it] 5it [00:06, 1.33s/it] 6it [00:07, 1.34s/it] 7it [00:09, 1.33s/it] 8it [00:10, 1.33s/it] 9it [00:11, 1.33s/it] 10it [00:13, 1.32s/it] 11it [00:14, 1.32s/it] 12it [00:15, 1.32s/it] 13it [00:17, 1.34s/it] 14it [00:18, 1.35s/it] 15it [00:19, 1.34s/it] 16it [00:21, 1.33s/it] 17it [00:22, 1.33s/it] 18it [00:23, 1.32s/it] 19it [00:25, 1.33s/it] 20it [00:26, 1.32s/it] 21it [00:27, 1.34s/it] 22it [00:29, 1.34s/it] 23it [00:30, 1.32s/it] 24it [00:31, 1.32s/it] 25it [00:33, 1.31s/it] 26it [00:34, 1.32s/it] 27it [00:35, 1.32s/it] 28it [00:37, 1.32s/it] 29it [00:38, 1.30s/it] 30it [00:39, 1.31s/it] 31it [00:41, 1.32s/it] 32it [00:42, 1.34s/it] 33it 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[21:06, 1.33s/it] 950it [21:07, 1.33s/it] 951it [21:08, 1.33s/it] 952it [21:10, 1.33s/it] 953it [21:11, 1.33s/it] 954it [21:12, 1.34s/it] 955it [21:14, 1.34s/it] 956it [21:15, 1.34s/it] 957it [21:16, 1.33s/it] 958it [21:18, 1.33s/it] 959it [21:19, 1.34s/it] 960it [21:20, 1.34s/it] 961it [21:22, 1.34s/it] 962it [21:23, 1.34s/it] 963it [21:24, 1.34s/it] 964it [21:26, 1.35s/it] 965it [21:27, 1.35s/it] 966it [21:28, 1.35s/it] 967it [21:30, 1.35s/it] 968it [21:31, 1.34s/it] 969it [21:32, 1.35s/it] 970it [21:34, 1.35s/it] 971it [21:35, 1.35s/it] 972it [21:36, 1.35s/it] 973it [21:38, 1.36s/it] 974it [21:39, 1.35s/it] 975it [21:40, 1.35s/it] 976it [21:42, 1.35s/it] 977it [21:43, 1.35s/it] 978it [21:44, 1.35s/it] 979it [21:46, 1.35s/it] 980it [21:47, 1.34s/it] 981it [21:48, 1.34s/it] 982it [21:50, 1.34s/it] 983it [21:51, 1.35s/it] 984it [21:53, 1.35s/it] 985it [21:54, 1.35s/it] 986it [21:55, 1.34s/it] 987it [21:57, 1.34s/it] 988it [21:58, 1.34s/it] 989it [21:59, 1.35s/it] 990it [22:01, 1.35s/it] 991it [22:02, 1.34s/it] 992it [22:03, 1.34s/it] 993it [22:05, 1.33s/it] 994it [22:06, 1.34s/it] 995it [22:07, 1.34s/it] 996it [22:09, 1.34s/it] 997it [22:10, 1.35s/it] 998it [22:11, 1.35s/it] 999it [22:13, 1.33s/it] 1000it [22:14, 1.33s/it] 1000it [22:14, 1.33s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:15.044445 diff --git a/chunked/d4-dock_051.csv.gz b/chunked/d4-dock_051.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..22ebb782df388174959ed431baa73e33eeed5ff7 --- /dev/null +++ b/chunked/d4-dock_051.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0d9fb461e4c9387c316f0a566456472631e8b4e95af9b7ebd657d05e14884d31 +size 35206635 diff --git a/chunked/d4-dock_051.log b/chunked/d4-dock_051.log new file mode 100644 index 0000000000000000000000000000000000000000..6d0c92742a43088eeb173d162c8503d7492b776c --- /dev/null +++ b/chunked/d4-dock_051.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.34s/it] 3it [00:04, 1.34s/it] 4it [00:05, 1.34s/it] 5it [00:06, 1.34s/it] 6it [00:08, 1.34s/it] 7it [00:09, 1.34s/it] 8it [00:10, 1.34s/it] 9it [00:12, 1.34s/it] 10it [00:13, 1.34s/it] 11it [00:14, 1.34s/it] 12it [00:16, 1.33s/it] 13it [00:17, 1.31s/it] 14it [00:18, 1.30s/it] 15it [00:19, 1.30s/it] 16it [00:21, 1.30s/it] 17it [00:22, 1.30s/it] 18it [00:23, 1.30s/it] 19it [00:25, 1.30s/it] 20it [00:26, 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[20:55, 1.40s/it] 938it [20:57, 1.39s/it] 939it [20:58, 1.39s/it] 940it [21:00, 1.42s/it] 941it [21:01, 1.40s/it] 942it [21:02, 1.39s/it] 943it [21:04, 1.38s/it] 944it [21:05, 1.38s/it] 945it [21:07, 1.37s/it] 946it [21:08, 1.37s/it] 947it [21:09, 1.36s/it] 948it [21:11, 1.36s/it] 949it [21:12, 1.36s/it] 950it [21:13, 1.36s/it] 951it [21:15, 1.36s/it] 952it [21:16, 1.36s/it] 953it [21:17, 1.35s/it] 954it [21:19, 1.35s/it] 955it [21:20, 1.35s/it] 956it [21:21, 1.35s/it] 957it [21:23, 1.34s/it] 958it [21:24, 1.35s/it] 959it [21:25, 1.34s/it] 960it [21:27, 1.35s/it] 961it [21:28, 1.34s/it] 962it [21:29, 1.34s/it] 963it [21:31, 1.34s/it] 964it [21:32, 1.34s/it] 965it [21:33, 1.33s/it] 966it [21:35, 1.33s/it] 967it [21:36, 1.33s/it] 968it [21:37, 1.33s/it] 969it [21:39, 1.32s/it] 970it [21:40, 1.33s/it] 971it [21:41, 1.33s/it] 972it [21:43, 1.32s/it] 973it [21:44, 1.32s/it] 974it [21:45, 1.32s/it] 975it [21:47, 1.32s/it] 976it [21:48, 1.32s/it] 977it [21:49, 1.32s/it] 978it [21:51, 1.32s/it] 979it [21:52, 1.31s/it] 980it [21:53, 1.31s/it] 981it [21:55, 1.31s/it] 982it [21:56, 1.30s/it] 983it [21:57, 1.30s/it] 984it [21:58, 1.30s/it] 985it [22:00, 1.31s/it] 986it [22:01, 1.31s/it] 987it [22:02, 1.31s/it] 988it [22:04, 1.32s/it] 989it [22:05, 1.31s/it] 990it [22:06, 1.31s/it] 991it [22:08, 1.31s/it] 992it [22:09, 1.31s/it] 993it [22:10, 1.31s/it] 994it [22:12, 1.32s/it] 995it [22:13, 1.32s/it] 996it [22:14, 1.32s/it] 997it [22:16, 1.32s/it] 998it [22:17, 1.32s/it] 999it [22:18, 1.32s/it] 1000it [22:20, 1.33s/it] 1000it [22:20, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:20.504522 diff --git a/chunked/d4-dock_052.csv.gz b/chunked/d4-dock_052.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..0f1ef0936d7a1e92948747538408279f530fd7fd --- /dev/null +++ b/chunked/d4-dock_052.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:242e10a8a0ddad169e039d7259679faabcfd3842f6b44f899d001a528ccfd397 +size 35425094 diff --git a/chunked/d4-dock_052.log b/chunked/d4-dock_052.log new file mode 100644 index 0000000000000000000000000000000000000000..72107c775281c2120caf8ced791323a7a23e4cf1 --- /dev/null +++ b/chunked/d4-dock_052.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.36s/it] 2it [00:02, 1.36s/it] 3it [00:04, 1.36s/it] 4it [00:05, 1.35s/it] 5it [00:06, 1.36s/it] 6it [00:08, 1.35s/it] 7it 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1.33s/it] 966it [21:33, 1.33s/it] 967it [21:34, 1.33s/it] 968it [21:36, 1.32s/it] 969it [21:37, 1.32s/it] 970it [21:38, 1.32s/it] 971it [21:40, 1.32s/it] 972it [21:41, 1.32s/it] 973it [21:42, 1.32s/it] 974it [21:44, 1.32s/it] 975it [21:45, 1.32s/it] 976it [21:46, 1.32s/it] 977it [21:48, 1.32s/it] 978it [21:49, 1.32s/it] 979it [21:50, 1.33s/it] 980it [21:52, 1.34s/it] 981it [21:53, 1.34s/it] 982it [21:54, 1.34s/it] 983it [21:56, 1.34s/it] 984it [21:57, 1.34s/it] 985it [21:58, 1.35s/it] 986it [22:00, 1.35s/it] 987it [22:01, 1.34s/it] 988it [22:02, 1.34s/it] 989it [22:04, 1.33s/it] 990it [22:05, 1.32s/it] 991it [22:06, 1.32s/it] 992it [22:08, 1.32s/it] 993it [22:09, 1.31s/it] 994it [22:10, 1.32s/it] 995it [22:12, 1.32s/it] 996it [22:13, 1.33s/it] 997it [22:14, 1.33s/it] 998it [22:16, 1.33s/it] 999it [22:17, 1.33s/it] 1000it [22:18, 1.33s/it] 1000it [22:18, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:19.243482 diff --git a/chunked/d4-dock_053.csv.gz b/chunked/d4-dock_053.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..5378af2dd8f20038856d7900761f1f21ede9b512 --- /dev/null +++ b/chunked/d4-dock_053.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f1ae9738c1208d77ab03598ee2ec11561e2995ed23f3ab16143cd6237880425 +size 34897149 diff --git a/chunked/d4-dock_053.log b/chunked/d4-dock_053.log new file mode 100644 index 0000000000000000000000000000000000000000..647ec291f9ee88b1b8b7e619aa6ee0b6920a6a7d --- /dev/null +++ b/chunked/d4-dock_053.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.36s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.34s/it] 5it [00:06, 1.34s/it] 6it [00:08, 1.34s/it] 7it [00:09, 1.34s/it] 8it [00:10, 1.34s/it] 9it [00:12, 1.34s/it] 10it [00:13, 1.34s/it] 11it [00:14, 1.34s/it] 12it [00:16, 1.34s/it] 13it [00:17, 1.34s/it] 14it [00:18, 1.33s/it] 15it [00:20, 1.33s/it] 16it [00:21, 1.33s/it] 17it [00:22, 1.33s/it] 18it [00:24, 1.33s/it] 19it [00:25, 1.33s/it] 20it [00:26, 1.33s/it] 21it [00:28, 1.34s/it] 22it [00:29, 1.34s/it] 23it [00:30, 1.34s/it] 24it [00:32, 1.34s/it] 25it [00:33, 1.34s/it] 26it [00:34, 1.33s/it] 27it [00:36, 1.33s/it] 28it [00:37, 1.33s/it] 29it [00:38, 1.33s/it] 30it [00:40, 1.33s/it] 31it [00:41, 1.32s/it] 32it [00:42, 1.33s/it] 33it [00:44, 1.32s/it] 34it [00:45, 1.33s/it] 35it [00:46, 1.32s/it] 36it [00:48, 1.32s/it] 37it [00:49, 1.32s/it] 38it 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1.33s/it] 996it [22:05, 1.33s/it] 997it [22:06, 1.33s/it] 998it [22:07, 1.33s/it] 999it [22:09, 1.33s/it] 1000it [22:10, 1.34s/it] 1000it [22:10, 1.33s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:10.951162 diff --git a/chunked/d4-dock_054.csv.gz b/chunked/d4-dock_054.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..bfd155e358f72d4a11a343824c26e77e772c2949 --- /dev/null +++ b/chunked/d4-dock_054.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c5c051ad9657ede8868034b2aad4e56fa7096a18763a6de3ad4bd6537e465c49 +size 34149546 diff --git a/chunked/d4-dock_054.log b/chunked/d4-dock_054.log new file mode 100644 index 0000000000000000000000000000000000000000..1ec6f9c39531f2ec2b2d5133dad0ac46c9a7dbae --- /dev/null +++ b/chunked/d4-dock_054.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.33s/it] 2it [00:02, 1.33s/it] 3it [00:03, 1.33s/it] 4it [00:05, 1.32s/it] 5it [00:06, 1.32s/it] 6it [00:07, 1.32s/it] 7it [00:09, 1.32s/it] 8it [00:10, 1.31s/it] 9it [00:11, 1.31s/it] 10it [00:13, 1.31s/it] 11it [00:14, 1.30s/it] 12it [00:15, 1.30s/it] 13it [00:17, 1.31s/it] 14it [00:18, 1.31s/it] 15it [00:19, 1.31s/it] 16it [00:21, 1.32s/it] 17it [00:22, 1.31s/it] 18it [00:23, 1.32s/it] 19it [00:24, 1.31s/it] 20it [00:26, 1.31s/it] 21it [00:27, 1.31s/it] 22it [00:28, 1.31s/it] 23it [00:30, 1.30s/it] 24it [00:31, 1.30s/it] 25it [00:32, 1.30s/it] 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[20:42, 1.31s/it] 943it [20:43, 1.31s/it] 944it [20:45, 1.33s/it] 945it [20:46, 1.33s/it] 946it [20:47, 1.32s/it] 947it [20:48, 1.32s/it] 948it [20:50, 1.31s/it] 949it [20:51, 1.31s/it] 950it [20:52, 1.31s/it] 951it [20:54, 1.31s/it] 952it [20:55, 1.30s/it] 953it [20:56, 1.30s/it] 954it [20:58, 1.31s/it] 955it [20:59, 1.30s/it] 956it [21:00, 1.29s/it] 957it [21:01, 1.29s/it] 958it [21:03, 1.29s/it] 959it [21:04, 1.30s/it] 960it [21:05, 1.29s/it] 961it [21:07, 1.28s/it] 962it [21:08, 1.28s/it] 963it [21:09, 1.27s/it] 964it [21:10, 1.27s/it] 965it [21:12, 1.27s/it] 966it [21:13, 1.27s/it] 967it [21:14, 1.27s/it] 968it [21:15, 1.27s/it] 969it [21:17, 1.28s/it] 970it [21:18, 1.28s/it] 971it [21:19, 1.30s/it] 972it [21:21, 1.30s/it] 973it [21:22, 1.30s/it] 974it [21:23, 1.29s/it] 975it [21:24, 1.29s/it] 976it [21:26, 1.29s/it] 977it [21:27, 1.30s/it] 978it [21:28, 1.30s/it] 979it [21:30, 1.31s/it] 980it [21:31, 1.31s/it] 981it [21:32, 1.31s/it] 982it [21:34, 1.30s/it] 983it [21:35, 1.30s/it] 984it [21:36, 1.31s/it] 985it [21:38, 1.31s/it] 986it [21:39, 1.31s/it] 987it [21:40, 1.31s/it] 988it [21:42, 1.32s/it] 989it [21:43, 1.32s/it] 990it [21:44, 1.31s/it] 991it [21:45, 1.31s/it] 992it [21:47, 1.32s/it] 993it [21:48, 1.32s/it] 994it [21:49, 1.32s/it] 995it [21:51, 1.33s/it] 996it [21:52, 1.32s/it] 997it [21:53, 1.32s/it] 998it [21:55, 1.31s/it] 999it [21:56, 1.31s/it] 1000it [21:57, 1.30s/it] 1000it [21:57, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:58.309856 diff --git a/chunked/d4-dock_055.csv.gz b/chunked/d4-dock_055.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..448c27a7ec2b9d7351a5cb0b741d8610e97ec359 --- /dev/null +++ b/chunked/d4-dock_055.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3f772be69188099aca09d5f7359b32ac51e895f80dc3593ec8eebca7b9caa632 +size 34242984 diff --git a/chunked/d4-dock_055.log b/chunked/d4-dock_055.log new file mode 100644 index 0000000000000000000000000000000000000000..bc299fce80272a250d1de2a9c0ca8b8afad24fef --- /dev/null +++ b/chunked/d4-dock_055.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.28s/it] 2it [00:02, 1.27s/it] 3it [00:03, 1.27s/it] 4it [00:05, 1.27s/it] 5it [00:06, 1.26s/it] 6it [00:07, 1.27s/it] 7it [00:08, 1.29s/it] 8it [00:10, 1.30s/it] 9it [00:11, 1.30s/it] 10it [00:12, 1.31s/it] 11it [00:14, 1.31s/it] 12it [00:15, 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1.47s/it] 971it [22:17, 1.46s/it] 972it [22:19, 1.45s/it] 973it [22:20, 1.45s/it] 974it [22:22, 1.44s/it] 975it [22:23, 1.43s/it] 976it [22:25, 1.43s/it] 977it [22:26, 1.43s/it] 978it [22:27, 1.43s/it] 979it [22:29, 1.42s/it] 980it [22:30, 1.42s/it] 981it [22:32, 1.43s/it] 982it [22:33, 1.42s/it] 983it [22:35, 1.42s/it] 984it [22:36, 1.42s/it] 985it [22:37, 1.42s/it] 986it [22:39, 1.42s/it] 987it [22:40, 1.43s/it] 988it [22:42, 1.43s/it] 989it [22:43, 1.43s/it] 990it [22:45, 1.43s/it] 991it [22:46, 1.43s/it] 992it [22:47, 1.43s/it] 993it [22:49, 1.43s/it] 994it [22:50, 1.43s/it] 995it [22:52, 1.43s/it] 996it [22:53, 1.43s/it] 997it [22:55, 1.43s/it] 998it [22:56, 1.43s/it] 999it [22:57, 1.42s/it] 1000it [22:59, 1.42s/it] 1000it [22:59, 1.38s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:59.791002 diff --git a/chunked/d4-dock_056.csv.gz b/chunked/d4-dock_056.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..210d4d5862b6318ddda45a5522cd9703a5bcd6e7 --- /dev/null +++ b/chunked/d4-dock_056.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7d6dadacad0e6d21fd2ff7a27d4298fb710f444bb67115cddcf8b94975278da1 +size 35379133 diff --git a/chunked/d4-dock_056.log b/chunked/d4-dock_056.log new file mode 100644 index 0000000000000000000000000000000000000000..e326124e8987d97fce1f88f00312c8b1ae784d5a --- /dev/null +++ b/chunked/d4-dock_056.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:02, 1.39s/it] 3it [00:04, 1.39s/it] 4it [00:05, 1.39s/it] 5it [00:06, 1.40s/it] 6it [00:08, 1.40s/it] 7it [00:09, 1.40s/it] 8it [00:11, 1.39s/it] 9it [00:12, 1.39s/it] 10it [00:13, 1.39s/it] 11it [00:15, 1.39s/it] 12it [00:16, 1.38s/it] 13it [00:18, 1.39s/it] 14it [00:19, 1.39s/it] 15it [00:20, 1.39s/it] 16it [00:22, 1.40s/it] 17it [00:23, 1.39s/it] 18it [00:25, 1.39s/it] 19it [00:26, 1.40s/it] 20it [00:27, 1.40s/it] 21it [00:29, 1.40s/it] 22it [00:30, 1.40s/it] 23it [00:32, 1.41s/it] 24it [00:33, 1.40s/it] 25it [00:34, 1.39s/it] 26it [00:36, 1.40s/it] 27it [00:37, 1.40s/it] 28it [00:39, 1.39s/it] 29it [00:40, 1.39s/it] 30it [00:41, 1.40s/it] 31it [00:43, 1.39s/it] 32it [00:44, 1.39s/it] 33it [00:46, 1.39s/it] 34it [00:47, 1.39s/it] 35it [00:48, 1.39s/it] 36it [00:50, 1.39s/it] 37it [00:51, 1.39s/it] 38it [00:52, 1.39s/it] 39it [00:54, 1.40s/it] 40it [00:55, 1.40s/it] 41it [00:57, 1.39s/it] 42it [00:58, 1.39s/it] 43it [00:59, 1.39s/it] 44it [01:01, 1.39s/it] 45it [01:02, 1.40s/it] 46it [01:04, 1.40s/it] 47it [01:05, 1.40s/it] 48it [01:06, 1.40s/it] 49it [01:08, 1.39s/it] 50it [01:09, 1.39s/it] 51it [01:11, 1.39s/it] 52it [01:12, 1.39s/it] 53it [01:13, 1.39s/it] 54it [01:15, 1.40s/it] 55it [01:16, 1.38s/it] 56it [01:18, 1.38s/it] 57it [01:19, 1.38s/it] 58it [01:20, 1.38s/it] 59it [01:22, 1.38s/it] 60it [01:23, 1.38s/it] 61it [01:24, 1.38s/it] 62it [01:26, 1.38s/it] 63it [01:27, 1.39s/it] 64it [01:29, 1.38s/it] 65it [01:30, 1.38s/it] 66it [01:31, 1.38s/it] 67it [01:33, 1.38s/it] 68it [01:34, 1.38s/it] 69it [01:35, 1.38s/it] 70it [01:37, 1.38s/it] 71it [01:38, 1.38s/it] 72it [01:40, 1.39s/it] 73it [01:41, 1.39s/it] 74it [01:42, 1.39s/it] 75it [01:44, 1.39s/it] 76it [01:45, 1.39s/it] 77it [01:47, 1.39s/it] 78it [01:48, 1.39s/it] 79it [01:49, 1.39s/it] 80it [01:51, 1.39s/it] 81it [01:52, 1.40s/it] 82it [01:54, 1.39s/it] 83it [01:55, 1.39s/it] 84it [01:56, 1.39s/it] 85it 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1.33s/it] 999it [23:19, 1.33s/it] 1000it [23:20, 1.33s/it] 1000it [23:20, 1.40s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:20.910538 diff --git a/chunked/d4-dock_057.csv.gz b/chunked/d4-dock_057.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..24280e9569fea4dcc56df85b3722519bec6fb3f2 --- /dev/null +++ b/chunked/d4-dock_057.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:051f4e54b37f0f2da66caf39ae8eec30529e67e9f926d208aa61eead4085cd7a +size 34714680 diff --git a/chunked/d4-dock_057.log b/chunked/d4-dock_057.log new file mode 100644 index 0000000000000000000000000000000000000000..233cb9b05708579762538bf126c98152ba61360f --- /dev/null +++ b/chunked/d4-dock_057.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:02, 1.40s/it] 3it [00:04, 1.40s/it] 4it [00:05, 1.40s/it] 5it [00:06, 1.40s/it] 6it [00:08, 1.39s/it] 7it [00:09, 1.40s/it] 8it [00:11, 1.40s/it] 9it [00:12, 1.40s/it] 10it [00:13, 1.39s/it] 11it [00:15, 1.39s/it] 12it [00:16, 1.39s/it] 13it [00:18, 1.39s/it] 14it [00:19, 1.39s/it] 15it [00:20, 1.39s/it] 16it [00:22, 1.39s/it] 17it [00:23, 1.39s/it] 18it [00:25, 1.40s/it] 19it [00:26, 1.39s/it] 20it [00:27, 1.39s/it] 21it [00:29, 1.40s/it] 22it [00:30, 1.39s/it] 23it [00:32, 1.38s/it] 24it [00:33, 1.38s/it] 25it [00:34, 1.39s/it] 26it [00:36, 1.39s/it] 27it [00:37, 1.39s/it] 28it [00:38, 1.39s/it] 29it 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[21:52, 1.40s/it] 946it [21:54, 1.40s/it] 947it [21:55, 1.39s/it] 948it [21:57, 1.39s/it] 949it [21:58, 1.39s/it] 950it [21:59, 1.39s/it] 951it [22:01, 1.39s/it] 952it [22:02, 1.39s/it] 953it [22:04, 1.39s/it] 954it [22:05, 1.39s/it] 955it [22:06, 1.39s/it] 956it [22:08, 1.39s/it] 957it [22:09, 1.38s/it] 958it [22:11, 1.38s/it] 959it [22:12, 1.38s/it] 960it [22:13, 1.38s/it] 961it [22:15, 1.38s/it] 962it [22:16, 1.37s/it] 963it [22:17, 1.38s/it] 964it [22:19, 1.37s/it] 965it [22:20, 1.37s/it] 966it [22:21, 1.36s/it] 967it [22:23, 1.35s/it] 968it [22:24, 1.36s/it] 969it [22:26, 1.36s/it] 970it [22:27, 1.36s/it] 971it [22:28, 1.36s/it] 972it [22:30, 1.36s/it] 973it [22:31, 1.36s/it] 974it [22:32, 1.36s/it] 975it [22:34, 1.35s/it] 976it [22:35, 1.34s/it] 977it [22:36, 1.34s/it] 978it [22:38, 1.35s/it] 979it [22:39, 1.35s/it] 980it [22:40, 1.35s/it] 981it [22:42, 1.35s/it] 982it [22:43, 1.35s/it] 983it [22:44, 1.36s/it] 984it [22:46, 1.36s/it] 985it [22:47, 1.35s/it] 986it [22:48, 1.35s/it] 987it [22:50, 1.35s/it] 988it [22:51, 1.35s/it] 989it [22:53, 1.35s/it] 990it [22:54, 1.34s/it] 991it [22:55, 1.34s/it] 992it [22:57, 1.34s/it] 993it [22:58, 1.35s/it] 994it [22:59, 1.35s/it] 995it [23:01, 1.34s/it] 996it [23:02, 1.34s/it] 997it [23:03, 1.34s/it] 998it [23:05, 1.34s/it] 999it [23:06, 1.35s/it] 1000it [23:07, 1.35s/it] 1000it [23:07, 1.39s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:08.298021 diff --git a/chunked/d4-dock_058.csv.gz b/chunked/d4-dock_058.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..fd794a1ecf34ac48e117c9761977d0ebc616eb81 --- /dev/null +++ b/chunked/d4-dock_058.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0d0035d1425b7cbdadc353f167f458c6acf75c5062136f67f9d9510d4ca933f9 +size 34076444 diff --git a/chunked/d4-dock_058.log b/chunked/d4-dock_058.log new file mode 100644 index 0000000000000000000000000000000000000000..75cb7419271e2b61df8b714df1d5d999f080fb33 --- /dev/null +++ b/chunked/d4-dock_058.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.38s/it] 2it [00:02, 1.40s/it] 3it [00:04, 1.42s/it] 4it [00:05, 1.41s/it] 5it [00:07, 1.42s/it] 6it [00:08, 1.42s/it] 7it [00:09, 1.41s/it] 8it [00:11, 1.41s/it] 9it [00:12, 1.41s/it] 10it [00:14, 1.41s/it] 11it [00:15, 1.41s/it] 12it [00:16, 1.41s/it] 13it [00:18, 1.41s/it] 14it [00:19, 1.41s/it] 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[22:53, 1.40s/it] 974it [22:54, 1.40s/it] 975it [22:56, 1.39s/it] 976it [22:57, 1.39s/it] 977it [22:58, 1.38s/it] 978it [23:00, 1.39s/it] 979it [23:01, 1.39s/it] 980it [23:02, 1.40s/it] 981it [23:04, 1.40s/it] 982it [23:05, 1.39s/it] 983it [23:07, 1.39s/it] 984it [23:08, 1.40s/it] 985it [23:09, 1.40s/it] 986it [23:11, 1.41s/it] 987it [23:12, 1.41s/it] 988it [23:14, 1.41s/it] 989it [23:15, 1.41s/it] 990it [23:17, 1.41s/it] 991it [23:18, 1.41s/it] 992it [23:19, 1.41s/it] 993it [23:21, 1.41s/it] 994it [23:22, 1.41s/it] 995it [23:24, 1.42s/it] 996it [23:25, 1.42s/it] 997it [23:26, 1.42s/it] 998it [23:28, 1.42s/it] 999it [23:29, 1.41s/it] 1000it [23:31, 1.41s/it] 1000it [23:31, 1.41s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:31.656410 diff --git a/chunked/d4-dock_059.csv.gz b/chunked/d4-dock_059.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..7b70b4c5e67b9be44f74b0686888683beb8b7e68 --- /dev/null +++ b/chunked/d4-dock_059.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:750f9c31a0e04e4be93d6f17f0ae3e793a8983360bd5f1997df91edecf0ac16f +size 34748380 diff --git a/chunked/d4-dock_059.log b/chunked/d4-dock_059.log new file mode 100644 index 0000000000000000000000000000000000000000..ca92232c54b04d79b91acc0b613b0ce52dd4668a --- /dev/null +++ b/chunked/d4-dock_059.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.45s/it] 2it 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1.43s/it] 920it [21:51, 1.43s/it] 921it [21:53, 1.44s/it] 922it [21:54, 1.44s/it] 923it [21:55, 1.44s/it] 924it [21:57, 1.44s/it] 925it [21:58, 1.43s/it] 926it [22:00, 1.43s/it] 927it [22:01, 1.43s/it] 928it [22:03, 1.44s/it] 929it [22:04, 1.44s/it] 930it [22:05, 1.44s/it] 931it [22:07, 1.44s/it] 932it [22:08, 1.44s/it] 933it [22:10, 1.43s/it] 934it [22:11, 1.43s/it] 935it [22:13, 1.43s/it] 936it [22:14, 1.43s/it] 937it [22:15, 1.42s/it] 938it [22:17, 1.42s/it] 939it [22:18, 1.43s/it] 940it [22:20, 1.43s/it] 941it [22:21, 1.42s/it] 942it [22:23, 1.42s/it] 943it [22:24, 1.43s/it] 944it [22:25, 1.43s/it] 945it [22:27, 1.43s/it] 946it [22:28, 1.43s/it] 947it [22:30, 1.43s/it] 948it [22:31, 1.43s/it] 949it [22:33, 1.43s/it] 950it [22:34, 1.43s/it] 951it [22:35, 1.43s/it] 952it [22:37, 1.43s/it] 953it [22:38, 1.43s/it] 954it [22:40, 1.42s/it] 955it [22:41, 1.42s/it] 956it [22:43, 1.42s/it] 957it [22:44, 1.42s/it] 958it [22:45, 1.42s/it] 959it [22:47, 1.43s/it] 960it [22:48, 1.43s/it] 961it [22:50, 1.43s/it] 962it [22:51, 1.43s/it] 963it [22:53, 1.43s/it] 964it [22:54, 1.43s/it] 965it [22:55, 1.43s/it] 966it [22:57, 1.44s/it] 967it [22:58, 1.43s/it] 968it [23:00, 1.43s/it] 969it [23:01, 1.43s/it] 970it [23:03, 1.43s/it] 971it [23:04, 1.44s/it] 972it [23:05, 1.44s/it] 973it [23:07, 1.43s/it] 974it [23:08, 1.42s/it] 975it [23:10, 1.42s/it] 976it [23:11, 1.43s/it] 977it [23:13, 1.43s/it] 978it [23:14, 1.41s/it] 979it [23:15, 1.41s/it] 980it [23:17, 1.42s/it] 981it [23:18, 1.43s/it] 982it [23:20, 1.42s/it] 983it [23:21, 1.42s/it] 984it [23:23, 1.43s/it] 985it [23:24, 1.43s/it] 986it [23:25, 1.43s/it] 987it [23:27, 1.42s/it] 988it [23:28, 1.42s/it] 989it [23:30, 1.43s/it] 990it [23:31, 1.42s/it] 991it [23:32, 1.42s/it] 992it [23:34, 1.42s/it] 993it [23:35, 1.43s/it] 994it [23:37, 1.42s/it] 995it [23:38, 1.41s/it] 996it [23:40, 1.41s/it] 997it [23:41, 1.42s/it] 998it [23:42, 1.42s/it] 999it [23:44, 1.42s/it] 1000it [23:45, 1.42s/it] 1000it [23:45, 1.43s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:46.257668 diff --git a/chunked/d4-dock_060.csv.gz b/chunked/d4-dock_060.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..3a44dbc007b36e5ff891aaad06847127be04b498 --- /dev/null +++ b/chunked/d4-dock_060.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:baa314f7ca56eafccf0b1b10468bc8dae0118197fcc8bbc25d06624d6427d3e0 +size 33131110 diff --git a/chunked/d4-dock_060.log b/chunked/d4-dock_060.log new file mode 100644 index 0000000000000000000000000000000000000000..337bcfe8ac2e1ae591a2a1f884f5cd64e37b155d --- /dev/null +++ b/chunked/d4-dock_060.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:02, 1.42s/it] 3it [00:04, 1.42s/it] 4it [00:05, 1.41s/it] 5it [00:07, 1.41s/it] 6it [00:08, 1.42s/it] 7it [00:09, 1.42s/it] 8it [00:11, 1.41s/it] 9it [00:12, 1.41s/it] 10it [00:14, 1.40s/it] 11it [00:15, 1.41s/it] 12it [00:16, 1.40s/it] 13it [00:18, 1.40s/it] 14it [00:19, 1.40s/it] 15it [00:21, 1.40s/it] 16it [00:22, 1.40s/it] 17it [00:23, 1.40s/it] 18it [00:25, 1.39s/it] 19it [00:26, 1.39s/it] 20it [00:28, 1.38s/it] 21it [00:29, 1.38s/it] 22it [00:30, 1.39s/it] 23it [00:32, 1.39s/it] 24it [00:33, 1.39s/it] 25it [00:35, 1.39s/it] 26it [00:36, 1.39s/it] 27it [00:37, 1.39s/it] 28it [00:39, 1.39s/it] 29it [00:40, 1.39s/it] 30it [00:41, 1.39s/it] 31it [00:43, 1.39s/it] 32it [00:44, 1.39s/it] 33it [00:46, 1.40s/it] 34it [00:47, 1.40s/it] 35it [00:48, 1.40s/it] 36it [00:50, 1.40s/it] 37it [00:51, 1.40s/it] 38it [00:53, 1.40s/it] 39it [00:54, 1.40s/it] 40it [00:55, 1.40s/it] 41it [00:57, 1.39s/it] 42it [00:58, 1.40s/it] 43it [01:00, 1.40s/it] 44it [01:01, 1.40s/it] 45it [01:02, 1.40s/it] 46it [01:04, 1.40s/it] 47it [01:05, 1.40s/it] 48it [01:07, 1.40s/it] 49it [01:08, 1.40s/it] 50it [01:09, 1.39s/it] 51it [01:11, 1.39s/it] 52it [01:12, 1.39s/it] 53it [01:14, 1.39s/it] 54it [01:15, 1.39s/it] 55it [01:16, 1.39s/it] 56it [01:18, 1.39s/it] 57it [01:19, 1.39s/it] 58it [01:21, 1.39s/it] 59it [01:22, 1.39s/it] 60it [01:23, 1.39s/it] 61it [01:25, 1.39s/it] 62it [01:26, 1.40s/it] 63it [01:28, 1.40s/it] 64it [01:29, 1.40s/it] 65it [01:30, 1.39s/it] 66it [01:32, 1.39s/it] 67it [01:33, 1.39s/it] 68it [01:34, 1.39s/it] 69it [01:36, 1.39s/it] 70it [01:37, 1.40s/it] 71it [01:39, 1.40s/it] 72it [01:40, 1.40s/it] 73it [01:41, 1.40s/it] 74it [01:43, 1.39s/it] 75it [01:44, 1.39s/it] 76it [01:46, 1.39s/it] 77it [01:47, 1.39s/it] 78it [01:48, 1.39s/it] 79it [01:50, 1.38s/it] 80it [01:51, 1.38s/it] 81it [01:53, 1.39s/it] 82it [01:54, 1.39s/it] 83it [01:55, 1.40s/it] 84it [01:57, 1.40s/it] 85it [01:58, 1.41s/it] 86it [02:00, 1.42s/it] 87it [02:01, 1.42s/it] 88it [02:03, 1.42s/it] 89it [02:04, 1.42s/it] 90it [02:05, 1.42s/it] 91it [02:07, 1.42s/it] 92it [02:08, 1.42s/it] 93it [02:10, 1.41s/it] 94it [02:11, 1.41s/it] 95it [02:12, 1.40s/it] 96it [02:14, 1.40s/it] 97it [02:15, 1.40s/it] 98it [02:17, 1.40s/it] 99it [02:18, 1.40s/it] 100it [02:19, 1.40s/it] 101it [02:21, 1.40s/it] 102it [02:22, 1.41s/it] 103it [02:24, 1.41s/it] 104it [02:25, 1.40s/it] 105it [02:26, 1.40s/it] 106it [02:28, 1.40s/it] 107it [02:29, 1.40s/it] 108it [02:31, 1.39s/it] 109it [02:32, 1.39s/it] 110it [02:33, 1.39s/it] 111it [02:35, 1.39s/it] 112it [02:36, 1.40s/it] 113it [02:38, 1.40s/it] 114it [02:39, 1.40s/it] 115it [02:40, 1.40s/it] 116it [02:42, 1.41s/it] 117it [02:43, 1.42s/it] 118it [02:45, 1.42s/it] 119it [02:46, 1.42s/it] 120it [02:47, 1.42s/it] 121it [02:49, 1.41s/it] 122it [02:50, 1.39s/it] 123it [02:52, 1.39s/it] 124it [02:53, 1.40s/it] 125it [02:54, 1.41s/it] 126it [02:56, 1.42s/it] 127it [02:57, 1.42s/it] 128it [02:59, 1.41s/it] 129it [03:00, 1.41s/it] 130it [03:02, 1.41s/it] 131it [03:03, 1.41s/it] 132it [03:04, 1.41s/it] 133it [03:06, 1.41s/it] 134it [03:07, 1.40s/it] 135it [03:08, 1.39s/it] 136it [03:10, 1.38s/it] 137it [03:11, 1.38s/it] 138it [03:13, 1.38s/it] 139it [03:14, 1.39s/it] 140it [03:15, 1.38s/it] 141it [03:17, 1.39s/it] 142it [03:18, 1.39s/it] 143it [03:20, 1.39s/it] 144it [03:21, 1.39s/it] 145it [03:22, 1.39s/it] 146it [03:24, 1.40s/it] 147it [03:25, 1.40s/it] 148it [03:27, 1.40s/it] 149it [03:28, 1.40s/it] 150it [03:29, 1.41s/it] 151it [03:31, 1.41s/it] 152it [03:32, 1.42s/it] 153it [03:34, 1.41s/it] 154it [03:35, 1.41s/it] 155it [03:36, 1.41s/it] 156it [03:38, 1.40s/it] 157it [03:39, 1.40s/it] 158it [03:41, 1.41s/it] 159it [03:42, 1.41s/it] 160it [03:43, 1.40s/it] 161it [03:45, 1.41s/it] 162it [03:46, 1.41s/it] 163it [03:48, 1.41s/it] 164it [03:49, 1.41s/it] 165it [03:51, 1.41s/it] 166it [03:52, 1.41s/it] 167it [03:53, 1.40s/it] 168it [03:55, 1.39s/it] 169it [03:56, 1.39s/it] 170it [03:57, 1.39s/it] 171it [03:59, 1.39s/it] 172it [04:00, 1.39s/it] 173it [04:02, 1.39s/it] 174it [04:03, 1.39s/it] 175it [04:04, 1.40s/it] 176it [04:06, 1.40s/it] 177it [04:07, 1.41s/it] 178it [04:09, 1.40s/it] 179it [04:10, 1.40s/it] 180it [04:11, 1.40s/it] 181it [04:13, 1.39s/it] 182it [04:14, 1.39s/it] 183it [04:16, 1.39s/it] 184it [04:17, 1.39s/it] 185it [04:18, 1.39s/it] 186it [04:20, 1.40s/it] 187it [04:21, 1.40s/it] 188it [04:23, 1.39s/it] 189it [04:24, 1.39s/it] 190it [04:25, 1.39s/it] 191it [04:27, 1.38s/it] 192it [04:28, 1.38s/it] 193it [04:29, 1.38s/it] 194it [04:31, 1.38s/it] 195it [04:32, 1.39s/it] 196it [04:34, 1.40s/it] 197it [04:35, 1.40s/it] 198it [04:36, 1.40s/it] 199it [04:38, 1.39s/it] 200it [04:39, 1.39s/it] 201it [04:41, 1.39s/it] 202it [04:42, 1.39s/it] 203it [04:43, 1.39s/it] 204it [04:45, 1.39s/it] 205it [04:46, 1.39s/it] 206it [04:48, 1.39s/it] 207it [04:49, 1.39s/it] 208it [04:50, 1.39s/it] 209it [04:52, 1.39s/it] 210it [04:53, 1.39s/it] 211it [04:55, 1.39s/it] 212it [04:56, 1.39s/it] 213it [04:57, 1.39s/it] 214it [04:59, 1.39s/it] 215it [05:00, 1.39s/it] 216it [05:01, 1.39s/it] 217it [05:03, 1.40s/it] 218it [05:04, 1.40s/it] 219it [05:06, 1.40s/it] 220it [05:07, 1.40s/it] 221it [05:08, 1.39s/it] 222it [05:10, 1.40s/it] 223it [05:11, 1.39s/it] 224it [05:13, 1.39s/it] 225it [05:14, 1.39s/it] 226it [05:15, 1.39s/it] 227it [05:17, 1.39s/it] 228it [05:18, 1.39s/it] 229it [05:20, 1.39s/it] 230it [05:21, 1.39s/it] 231it [05:22, 1.39s/it] 232it [05:24, 1.39s/it] 233it [05:25, 1.39s/it] 234it [05:27, 1.39s/it] 235it [05:28, 1.39s/it] 236it [05:29, 1.39s/it] 237it [05:31, 1.39s/it] 238it [05:32, 1.40s/it] 239it [05:34, 1.40s/it] 240it [05:35, 1.39s/it] 241it [05:36, 1.39s/it] 242it [05:38, 1.40s/it] 243it [05:39, 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[08:35, 1.42s/it] 369it [08:37, 1.42s/it] 370it [08:38, 1.42s/it] 371it [08:39, 1.42s/it] 372it [08:41, 1.42s/it] 373it [08:42, 1.41s/it] 374it [08:44, 1.40s/it] 375it [08:45, 1.40s/it] 376it [08:46, 1.41s/it] 377it [08:48, 1.41s/it] 378it [08:49, 1.41s/it] 379it [08:51, 1.41s/it] 380it [08:52, 1.42s/it] 381it [08:54, 1.42s/it] 382it [08:55, 1.42s/it] 383it [08:56, 1.41s/it] 384it [08:58, 1.40s/it] 385it [08:59, 1.40s/it] 386it [09:00, 1.39s/it] 387it [09:02, 1.39s/it] 388it [09:03, 1.39s/it] 389it [09:05, 1.39s/it] 390it [09:06, 1.39s/it] 391it [09:07, 1.38s/it] 392it [09:09, 1.38s/it] 393it [09:10, 1.39s/it] 394it [09:12, 1.39s/it] 395it [09:13, 1.39s/it] 396it [09:14, 1.39s/it] 397it [09:16, 1.38s/it] 398it [09:17, 1.38s/it] 399it [09:18, 1.37s/it] 400it [09:20, 1.37s/it] 401it [09:21, 1.36s/it] 402it [09:23, 1.37s/it] 403it [09:24, 1.38s/it] 404it [09:25, 1.39s/it] 405it [09:27, 1.39s/it] 406it [09:28, 1.39s/it] 407it [09:30, 1.40s/it] 408it [09:31, 1.39s/it] 409it [09:32, 1.39s/it] 410it [09:34, 1.40s/it] 411it [09:35, 1.40s/it] 412it [09:37, 1.40s/it] 413it [09:38, 1.40s/it] 414it [09:39, 1.40s/it] 415it [09:41, 1.39s/it] 416it [09:42, 1.39s/it] 417it [09:43, 1.39s/it] 418it [09:45, 1.39s/it] 419it [09:46, 1.40s/it] 420it [09:48, 1.40s/it] 421it [09:49, 1.40s/it] 422it [09:50, 1.40s/it] 423it [09:52, 1.40s/it] 424it [09:53, 1.41s/it] 425it [09:55, 1.41s/it] 426it [09:56, 1.41s/it] 427it [09:58, 1.41s/it] 428it [09:59, 1.40s/it] 429it [10:00, 1.41s/it] 430it [10:02, 1.41s/it] 431it [10:03, 1.41s/it] 432it [10:05, 1.41s/it] 433it [10:06, 1.41s/it] 434it [10:07, 1.41s/it] 435it [10:09, 1.40s/it] 436it [10:10, 1.40s/it] 437it [10:12, 1.39s/it] 438it [10:13, 1.39s/it] 439it [10:14, 1.39s/it] 440it [10:16, 1.40s/it] 441it [10:17, 1.40s/it] 442it [10:19, 1.40s/it] 443it [10:20, 1.39s/it] 444it [10:21, 1.39s/it] 445it [10:23, 1.40s/it] 446it [10:24, 1.41s/it] 447it [10:26, 1.41s/it] 448it [10:27, 1.40s/it] 449it [10:28, 1.39s/it] 450it [10:30, 1.40s/it] 451it [10:31, 1.39s/it] 452it [10:32, 1.40s/it] 453it [10:34, 1.40s/it] 454it [10:35, 1.40s/it] 455it [10:37, 1.41s/it] 456it [10:38, 1.41s/it] 457it [10:40, 1.41s/it] 458it [10:41, 1.41s/it] 459it [10:42, 1.40s/it] 460it [10:44, 1.40s/it] 461it [10:45, 1.39s/it] 462it [10:47, 1.39s/it] 463it [10:48, 1.39s/it] 464it [10:49, 1.40s/it] 465it [10:51, 1.41s/it] 466it [10:52, 1.42s/it] 467it [10:54, 1.42s/it] 468it [10:55, 1.42s/it] 469it [10:56, 1.42s/it] 470it [10:58, 1.41s/it] 471it [10:59, 1.40s/it] 472it [11:01, 1.39s/it] 473it [11:02, 1.39s/it] 474it [11:03, 1.39s/it] 475it [11:05, 1.39s/it] 476it [11:06, 1.39s/it] 477it [11:08, 1.39s/it] 478it [11:09, 1.39s/it] 479it [11:10, 1.40s/it] 480it [11:12, 1.40s/it] 481it [11:13, 1.40s/it] 482it [11:15, 1.40s/it] 483it [11:16, 1.40s/it] 484it [11:17, 1.40s/it] 485it [11:19, 1.40s/it] 486it [11:20, 1.39s/it] 487it [11:21, 1.37s/it] 488it [11:23, 1.38s/it] 489it [11:24, 1.39s/it] 490it [11:26, 1.39s/it] 491it [11:27, 1.40s/it] 492it [11:28, 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[20:55, 1.28s/it] 950it [20:56, 1.27s/it] 951it [20:57, 1.27s/it] 952it [20:59, 1.27s/it] 953it [21:00, 1.27s/it] 954it [21:01, 1.28s/it] 955it [21:03, 1.29s/it] 956it [21:04, 1.29s/it] 957it [21:05, 1.28s/it] 958it [21:06, 1.27s/it] 959it [21:08, 1.27s/it] 960it [21:09, 1.26s/it] 961it [21:10, 1.26s/it] 962it [21:12, 1.27s/it] 963it [21:13, 1.28s/it] 964it [21:14, 1.28s/it] 965it [21:15, 1.27s/it] 966it [21:17, 1.27s/it] 967it [21:18, 1.27s/it] 968it [21:19, 1.27s/it] 969it [21:20, 1.27s/it] 970it [21:22, 1.28s/it] 971it [21:23, 1.27s/it] 972it [21:24, 1.27s/it] 973it [21:26, 1.27s/it] 974it [21:27, 1.28s/it] 975it [21:28, 1.27s/it] 976it [21:29, 1.27s/it] 977it [21:31, 1.27s/it] 978it [21:32, 1.27s/it] 979it [21:33, 1.27s/it] 980it [21:34, 1.27s/it] 981it [21:36, 1.27s/it] 982it [21:37, 1.28s/it] 983it [21:38, 1.28s/it] 984it [21:40, 1.28s/it] 985it [21:41, 1.27s/it] 986it [21:42, 1.27s/it] 987it [21:43, 1.27s/it] 988it [21:45, 1.27s/it] 989it [21:46, 1.27s/it] 990it [21:47, 1.27s/it] 991it [21:48, 1.27s/it] 992it [21:50, 1.27s/it] 993it [21:51, 1.28s/it] 994it [21:52, 1.28s/it] 995it [21:54, 1.28s/it] 996it [21:55, 1.28s/it] 997it [21:56, 1.27s/it] 998it [21:57, 1.26s/it] 999it [21:59, 1.27s/it] 1000it [22:00, 1.28s/it] 1000it [22:00, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:00.884246 diff --git a/chunked/d4-dock_061.csv.gz b/chunked/d4-dock_061.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..82ce0f693d919f89ccac7702ec9068380fd9421a --- /dev/null +++ b/chunked/d4-dock_061.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:149daaa393b59e945c7c78ae2c1d0598f2306ecc96c311cee2b2476b51d0480c +size 31686098 diff --git a/chunked/d4-dock_061.log b/chunked/d4-dock_061.log new file mode 100644 index 0000000000000000000000000000000000000000..3f8eab1282c13044de0595c6e3c7d415921947a3 --- /dev/null +++ b/chunked/d4-dock_061.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.32s/it] 2it [00:02, 1.29s/it] 3it [00:03, 1.28s/it] 4it [00:05, 1.28s/it] 5it [00:06, 1.28s/it] 6it [00:07, 1.28s/it] 7it [00:08, 1.28s/it] 8it [00:10, 1.28s/it] 9it [00:11, 1.27s/it] 10it [00:12, 1.28s/it] 11it [00:14, 1.29s/it] 12it [00:15, 1.30s/it] 13it [00:16, 1.29s/it] 14it [00:17, 1.29s/it] 15it [00:19, 1.30s/it] 16it [00:20, 1.30s/it] 17it [00:21, 1.29s/it] 18it [00:23, 1.29s/it] 19it [00:24, 1.29s/it] 20it [00:25, 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[20:51, 1.36s/it] 938it [20:52, 1.35s/it] 939it [20:54, 1.35s/it] 940it [20:55, 1.34s/it] 941it [20:56, 1.33s/it] 942it [20:58, 1.34s/it] 943it [20:59, 1.33s/it] 944it [21:00, 1.33s/it] 945it [21:02, 1.34s/it] 946it [21:03, 1.34s/it] 947it [21:04, 1.34s/it] 948it [21:06, 1.34s/it] 949it [21:07, 1.34s/it] 950it [21:08, 1.34s/it] 951it [21:10, 1.35s/it] 952it [21:11, 1.35s/it] 953it [21:12, 1.36s/it] 954it [21:14, 1.37s/it] 955it [21:15, 1.36s/it] 956it [21:16, 1.36s/it] 957it [21:18, 1.36s/it] 958it [21:19, 1.36s/it] 959it [21:21, 1.35s/it] 960it [21:22, 1.36s/it] 961it [21:23, 1.36s/it] 962it [21:25, 1.36s/it] 963it [21:26, 1.37s/it] 964it [21:27, 1.37s/it] 965it [21:29, 1.37s/it] 966it [21:30, 1.37s/it] 967it [21:31, 1.35s/it] 968it [21:33, 1.33s/it] 969it [21:34, 1.32s/it] 970it [21:35, 1.32s/it] 971it [21:37, 1.31s/it] 972it [21:38, 1.32s/it] 973it [21:39, 1.33s/it] 974it [21:41, 1.34s/it] 975it [21:42, 1.34s/it] 976it [21:43, 1.36s/it] 977it [21:45, 1.36s/it] 978it [21:46, 1.37s/it] 979it [21:48, 1.37s/it] 980it [21:49, 1.37s/it] 981it [21:50, 1.37s/it] 982it [21:52, 1.36s/it] 983it [21:53, 1.36s/it] 984it [21:54, 1.36s/it] 985it [21:56, 1.36s/it] 986it [21:57, 1.36s/it] 987it [21:58, 1.36s/it] 988it [22:00, 1.36s/it] 989it [22:01, 1.35s/it] 990it [22:02, 1.33s/it] 991it [22:04, 1.32s/it] 992it [22:05, 1.31s/it] 993it [22:06, 1.29s/it] 994it [22:07, 1.28s/it] 995it [22:09, 1.28s/it] 996it [22:10, 1.29s/it] 997it [22:11, 1.29s/it] 998it [22:13, 1.30s/it] 999it [22:14, 1.31s/it] 1000it [22:15, 1.31s/it] 1000it [22:15, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:16.349258 diff --git a/chunked/d4-dock_062.csv.gz b/chunked/d4-dock_062.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..57495fbbbaec3439499c8671dcc3cb0c07afdf04 --- /dev/null +++ b/chunked/d4-dock_062.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:56ca0f5d9e019099088541d3dd3c12a1b4842d31ebdbb14469dfe136ac0e6faf +size 31562547 diff --git a/chunked/d4-dock_062.log b/chunked/d4-dock_062.log new file mode 100644 index 0000000000000000000000000000000000000000..d22e5fee26f4c0284bdd375b11a07025c1a1d7d9 --- /dev/null +++ b/chunked/d4-dock_062.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.36s/it] 2it [00:02, 1.36s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.34s/it] 5it [00:06, 1.34s/it] 6it [00:08, 1.34s/it] 7it 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[20:06, 1.35s/it] 925it [20:08, 1.35s/it] 926it [20:09, 1.35s/it] 927it [20:10, 1.35s/it] 928it [20:12, 1.35s/it] 929it [20:13, 1.36s/it] 930it [20:15, 1.35s/it] 931it [20:16, 1.35s/it] 932it [20:17, 1.34s/it] 933it [20:19, 1.34s/it] 934it [20:20, 1.34s/it] 935it [20:21, 1.33s/it] 936it [20:23, 1.34s/it] 937it [20:24, 1.33s/it] 938it [20:25, 1.33s/it] 939it [20:26, 1.33s/it] 940it [20:28, 1.33s/it] 941it [20:29, 1.33s/it] 942it [20:30, 1.31s/it] 943it [20:32, 1.31s/it] 944it [20:33, 1.30s/it] 945it [20:34, 1.31s/it] 946it [20:36, 1.32s/it] 947it [20:37, 1.32s/it] 948it [20:38, 1.32s/it] 949it [20:40, 1.32s/it] 950it [20:41, 1.33s/it] 951it [20:42, 1.33s/it] 952it [20:44, 1.34s/it] 953it [20:45, 1.35s/it] 954it [20:46, 1.35s/it] 955it [20:48, 1.35s/it] 956it [20:49, 1.34s/it] 957it [20:50, 1.34s/it] 958it [20:52, 1.33s/it] 959it [20:53, 1.33s/it] 960it [20:54, 1.34s/it] 961it [20:56, 1.34s/it] 962it [20:57, 1.34s/it] 963it [20:58, 1.34s/it] 964it [21:00, 1.34s/it] 965it [21:01, 1.34s/it] 966it [21:03, 1.35s/it] 967it [21:04, 1.37s/it] 968it [21:05, 1.37s/it] 969it [21:07, 1.37s/it] 970it [21:08, 1.36s/it] 971it [21:09, 1.35s/it] 972it [21:11, 1.34s/it] 973it [21:12, 1.34s/it] 974it [21:13, 1.34s/it] 975it [21:15, 1.35s/it] 976it [21:16, 1.35s/it] 977it [21:17, 1.35s/it] 978it [21:19, 1.34s/it] 979it [21:20, 1.35s/it] 980it [21:21, 1.35s/it] 981it [21:23, 1.36s/it] 982it [21:24, 1.36s/it] 983it [21:26, 1.37s/it] 984it [21:27, 1.37s/it] 985it [21:28, 1.37s/it] 986it [21:30, 1.37s/it] 987it [21:31, 1.37s/it] 988it [21:32, 1.36s/it] 989it [21:34, 1.35s/it] 990it [21:35, 1.35s/it] 991it [21:36, 1.35s/it] 992it [21:38, 1.35s/it] 993it [21:39, 1.35s/it] 994it [21:40, 1.36s/it] 995it [21:42, 1.37s/it] 996it [21:43, 1.38s/it] 997it [21:45, 1.38s/it] 998it [21:46, 1.38s/it] 999it [21:47, 1.37s/it] 1000it [21:49, 1.36s/it] 1000it [21:49, 1.31s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:49.662810 diff --git a/chunked/d4-dock_063.csv.gz b/chunked/d4-dock_063.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..4d69987cbcdd95154f2b567ebfe7daaec9be3038 --- /dev/null +++ b/chunked/d4-dock_063.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b0bad7f9d6e567f8dd4e9072cd50df1c97acd23145810e01e73706bce3baa8d4 +size 29956484 diff --git a/chunked/d4-dock_063.log b/chunked/d4-dock_063.log new file mode 100644 index 0000000000000000000000000000000000000000..3a471f5a920f264770b1711eb2fcd9bf4093dd28 --- /dev/null +++ b/chunked/d4-dock_063.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.38s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.36s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.36s/it] 6it [00:08, 1.37s/it] 7it [00:09, 1.36s/it] 8it [00:10, 1.37s/it] 9it [00:12, 1.37s/it] 10it [00:13, 1.38s/it] 11it [00:15, 1.38s/it] 12it [00:16, 1.38s/it] 13it [00:17, 1.38s/it] 14it [00:19, 1.38s/it] 15it [00:20, 1.38s/it] 16it [00:21, 1.37s/it] 17it [00:23, 1.38s/it] 18it [00:24, 1.37s/it] 19it [00:26, 1.37s/it] 20it [00:27, 1.37s/it] 21it [00:28, 1.38s/it] 22it [00:30, 1.38s/it] 23it [00:31, 1.39s/it] 24it [00:33, 1.39s/it] 25it [00:34, 1.39s/it] 26it [00:35, 1.38s/it] 27it [00:37, 1.37s/it] 28it [00:38, 1.36s/it] 29it [00:39, 1.35s/it] 30it [00:41, 1.35s/it] 31it [00:42, 1.34s/it] 32it [00:43, 1.35s/it] 33it [00:45, 1.35s/it] 34it [00:46, 1.35s/it] 35it [00:47, 1.35s/it] 36it [00:49, 1.35s/it] 37it [00:50, 1.35s/it] 38it 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[21:16, 1.30s/it] 955it [21:18, 1.31s/it] 956it [21:19, 1.32s/it] 957it [21:20, 1.32s/it] 958it [21:22, 1.31s/it] 959it [21:23, 1.30s/it] 960it [21:24, 1.30s/it] 961it [21:25, 1.30s/it] 962it [21:27, 1.30s/it] 963it [21:28, 1.31s/it] 964it [21:29, 1.31s/it] 965it [21:31, 1.31s/it] 966it [21:32, 1.31s/it] 967it [21:33, 1.30s/it] 968it [21:35, 1.30s/it] 969it [21:36, 1.30s/it] 970it [21:37, 1.29s/it] 971it [21:38, 1.30s/it] 972it [21:40, 1.31s/it] 973it [21:41, 1.32s/it] 974it [21:42, 1.32s/it] 975it [21:44, 1.33s/it] 976it [21:45, 1.34s/it] 977it [21:47, 1.35s/it] 978it [21:48, 1.34s/it] 979it [21:49, 1.32s/it] 980it [21:50, 1.31s/it] 981it [21:52, 1.30s/it] 982it [21:53, 1.30s/it] 983it [21:54, 1.29s/it] 984it [21:56, 1.29s/it] 985it [21:57, 1.30s/it] 986it [21:58, 1.31s/it] 987it [21:59, 1.30s/it] 988it [22:01, 1.31s/it] 989it [22:02, 1.31s/it] 990it [22:03, 1.31s/it] 991it [22:05, 1.30s/it] 992it [22:06, 1.31s/it] 993it [22:07, 1.31s/it] 994it [22:09, 1.31s/it] 995it [22:10, 1.32s/it] 996it [22:11, 1.32s/it] 997it [22:13, 1.32s/it] 998it [22:14, 1.32s/it] 999it [22:15, 1.32s/it] 1000it [22:17, 1.31s/it] 1000it [22:17, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:17.663515 diff --git a/chunked/d4-dock_064.csv.gz b/chunked/d4-dock_064.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..6401a40ae791f07bdcb03e66d6f39faf4c526e3c --- /dev/null +++ b/chunked/d4-dock_064.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ce07d528f8b2ba738fa30a30d1925c95b06c611805e6891151cdf41b3943c769 +size 30310026 diff --git a/chunked/d4-dock_064.log b/chunked/d4-dock_064.log new file mode 100644 index 0000000000000000000000000000000000000000..e8c9d04e40a8a794f83ba066836949d265d6bc2a --- /dev/null +++ b/chunked/d4-dock_064.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.31s/it] 3it [00:03, 1.30s/it] 4it [00:05, 1.30s/it] 5it [00:06, 1.30s/it] 6it [00:07, 1.30s/it] 7it [00:09, 1.30s/it] 8it [00:10, 1.30s/it] 9it [00:11, 1.30s/it] 10it [00:13, 1.30s/it] 11it [00:14, 1.30s/it] 12it [00:15, 1.31s/it] 13it [00:16, 1.31s/it] 14it [00:18, 1.31s/it] 15it [00:19, 1.31s/it] 16it [00:20, 1.31s/it] 17it [00:22, 1.31s/it] 18it [00:23, 1.31s/it] 19it [00:24, 1.31s/it] 20it [00:26, 1.31s/it] 21it [00:27, 1.30s/it] 22it [00:28, 1.30s/it] 23it [00:30, 1.30s/it] 24it [00:31, 1.30s/it] 25it [00:32, 1.31s/it] 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1.34s/it] 901it [19:42, 1.33s/it] 902it [19:43, 1.33s/it] 903it [19:45, 1.32s/it] 904it [19:46, 1.32s/it] 905it [19:47, 1.32s/it] 906it [19:49, 1.32s/it] 907it [19:50, 1.32s/it] 908it [19:51, 1.32s/it] 909it [19:53, 1.32s/it] 910it [19:54, 1.31s/it] 911it [19:55, 1.30s/it] 912it [19:57, 1.30s/it] 913it [19:58, 1.30s/it] 914it [19:59, 1.31s/it] 915it [20:01, 1.31s/it] 916it [20:02, 1.32s/it] 917it [20:03, 1.33s/it] 918it [20:05, 1.34s/it] 919it [20:06, 1.34s/it] 920it [20:07, 1.35s/it] 921it [20:09, 1.35s/it] 922it [20:10, 1.36s/it] 923it [20:11, 1.36s/it] 924it [20:13, 1.36s/it] 925it [20:14, 1.36s/it] 926it [20:15, 1.36s/it] 927it [20:17, 1.36s/it] 928it [20:18, 1.36s/it] 929it [20:20, 1.37s/it] 930it [20:21, 1.36s/it] 931it [20:22, 1.36s/it] 932it [20:24, 1.33s/it] 933it [20:25, 1.31s/it] 934it [20:26, 1.31s/it] 935it [20:27, 1.30s/it] 936it [20:29, 1.30s/it] 937it [20:30, 1.28s/it] 938it [20:31, 1.28s/it] 939it [20:32, 1.27s/it] 940it [20:34, 1.28s/it] 941it [20:35, 1.28s/it] 942it [20:36, 1.27s/it] 943it [20:38, 1.27s/it] 944it [20:39, 1.27s/it] 945it [20:40, 1.26s/it] 946it [20:41, 1.25s/it] 947it [20:43, 1.25s/it] 948it [20:44, 1.24s/it] 949it [20:45, 1.23s/it] 950it [20:46, 1.23s/it] 951it [20:47, 1.23s/it] 952it [20:49, 1.22s/it] 953it [20:50, 1.23s/it] 954it [20:51, 1.23s/it] 955it [20:52, 1.23s/it] 956it [20:54, 1.23s/it] 957it [20:55, 1.23s/it] 958it [20:56, 1.23s/it] 959it [20:57, 1.24s/it] 960it [20:59, 1.24s/it] 961it [21:00, 1.24s/it] 962it [21:01, 1.25s/it] 963it [21:02, 1.26s/it] 964it [21:04, 1.27s/it] 965it [21:05, 1.29s/it] 966it [21:06, 1.30s/it] 967it [21:08, 1.31s/it] 968it [21:09, 1.32s/it] 969it [21:10, 1.32s/it] 970it [21:12, 1.32s/it] 971it [21:13, 1.33s/it] 972it [21:14, 1.33s/it] 973it [21:16, 1.33s/it] 974it [21:17, 1.33s/it] 975it [21:18, 1.33s/it] 976it [21:20, 1.33s/it] 977it [21:21, 1.33s/it] 978it [21:22, 1.33s/it] 979it [21:24, 1.33s/it] 980it [21:25, 1.33s/it] 981it [21:26, 1.33s/it] 982it [21:28, 1.33s/it] 983it [21:29, 1.33s/it] 984it [21:30, 1.34s/it] 985it [21:32, 1.33s/it] 986it [21:33, 1.33s/it] 987it [21:34, 1.33s/it] 988it [21:36, 1.33s/it] 989it [21:37, 1.33s/it] 990it [21:38, 1.33s/it] 991it [21:40, 1.34s/it] 992it [21:41, 1.34s/it] 993it [21:42, 1.33s/it] 994it [21:44, 1.34s/it] 995it [21:45, 1.34s/it] 996it [21:46, 1.34s/it] 997it [21:48, 1.35s/it] 998it [21:49, 1.35s/it] 999it [21:50, 1.35s/it] 1000it [21:52, 1.34s/it] 1000it [21:52, 1.31s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:52.648820 diff --git a/chunked/d4-dock_065.csv.gz b/chunked/d4-dock_065.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..4a24a1db716491e4953c775aa56eeb4ae228a0f8 --- /dev/null +++ b/chunked/d4-dock_065.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3877db324063e1dc757ee4eb1b6c9f96ae57c11e338c1929205b1ea839977311 +size 30294451 diff --git a/chunked/d4-dock_065.log b/chunked/d4-dock_065.log new file mode 100644 index 0000000000000000000000000000000000000000..0511986fb4ed55b622e24effdc5a238f650053a4 --- /dev/null +++ b/chunked/d4-dock_065.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.37s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.37s/it] 6it [00:08, 1.36s/it] 7it [00:09, 1.37s/it] 8it [00:10, 1.37s/it] 9it [00:12, 1.37s/it] 10it [00:13, 1.36s/it] 11it [00:15, 1.36s/it] 12it [00:16, 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1.37s/it] 971it [21:25, 1.38s/it] 972it [21:26, 1.39s/it] 973it [21:27, 1.39s/it] 974it [21:29, 1.39s/it] 975it [21:30, 1.40s/it] 976it [21:32, 1.40s/it] 977it [21:33, 1.40s/it] 978it [21:34, 1.40s/it] 979it [21:36, 1.39s/it] 980it [21:37, 1.39s/it] 981it [21:38, 1.37s/it] 982it [21:40, 1.36s/it] 983it [21:41, 1.36s/it] 984it [21:43, 1.37s/it] 985it [21:44, 1.39s/it] 986it [21:45, 1.38s/it] 987it [21:47, 1.36s/it] 988it [21:48, 1.35s/it] 989it [21:49, 1.37s/it] 990it [21:51, 1.39s/it] 991it [21:52, 1.38s/it] 992it [21:54, 1.37s/it] 993it [21:55, 1.35s/it] 994it [21:56, 1.34s/it] 995it [21:57, 1.33s/it] 996it [21:59, 1.34s/it] 997it [22:00, 1.33s/it] 998it [22:01, 1.32s/it] 999it [22:03, 1.31s/it] 1000it [22:04, 1.30s/it] 1000it [22:04, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:05.011708 diff --git a/chunked/d4-dock_066.csv.gz b/chunked/d4-dock_066.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..b99f9387bf2135685521ccb0b95cf0a742ca1a50 --- /dev/null +++ b/chunked/d4-dock_066.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9690c8475a85eea36d764fa203d57c12569e6f0e0a195ea44ed734d82cfecc02 +size 33271574 diff --git a/chunked/d4-dock_066.log b/chunked/d4-dock_066.log new file mode 100644 index 0000000000000000000000000000000000000000..c5a75e0a0b0203fe37540c80140d29663b6893e9 --- /dev/null +++ b/chunked/d4-dock_066.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.30s/it] 2it [00:02, 1.29s/it] 3it [00:03, 1.29s/it] 4it [00:05, 1.28s/it] 5it [00:06, 1.28s/it] 6it [00:07, 1.29s/it] 7it [00:09, 1.29s/it] 8it [00:10, 1.29s/it] 9it [00:11, 1.29s/it] 10it [00:12, 1.29s/it] 11it [00:14, 1.30s/it] 12it [00:15, 1.30s/it] 13it [00:16, 1.30s/it] 14it [00:18, 1.30s/it] 15it [00:19, 1.30s/it] 16it [00:20, 1.30s/it] 17it [00:21, 1.29s/it] 18it [00:23, 1.29s/it] 19it [00:24, 1.29s/it] 20it [00:25, 1.30s/it] 21it [00:27, 1.31s/it] 22it [00:28, 1.31s/it] 23it [00:29, 1.32s/it] 24it [00:31, 1.33s/it] 25it [00:32, 1.33s/it] 26it [00:33, 1.34s/it] 27it [00:35, 1.33s/it] 28it [00:36, 1.33s/it] 29it [00:37, 1.32s/it] 30it [00:39, 1.32s/it] 31it [00:40, 1.33s/it] 32it [00:41, 1.33s/it] 33it [00:43, 1.33s/it] 34it [00:44, 1.33s/it] 35it [00:45, 1.33s/it] 36it [00:47, 1.33s/it] 37it [00:48, 1.33s/it] 38it [00:49, 1.33s/it] 39it [00:51, 1.33s/it] 40it [00:52, 1.34s/it] 41it [00:53, 1.35s/it] 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1.31s/it] 999it [21:56, 1.30s/it] 1000it [21:57, 1.30s/it] 1000it [21:57, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:57.902133 diff --git a/chunked/d4-dock_067.csv.gz b/chunked/d4-dock_067.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..a0339feb6e3b2ab52034c208c878dae0e430b8c1 --- /dev/null +++ b/chunked/d4-dock_067.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa00ca18645fe081bb324e291562cc226e9401ad96ae9e2aba0a0375cf7fb239 +size 33395416 diff --git a/chunked/d4-dock_067.log b/chunked/d4-dock_067.log new file mode 100644 index 0000000000000000000000000000000000000000..42c3a99efdbc3dbddd0209fce6085339ce0f81af --- /dev/null +++ b/chunked/d4-dock_067.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.33s/it] 3it [00:03, 1.33s/it] 4it [00:05, 1.33s/it] 5it [00:06, 1.32s/it] 6it [00:07, 1.33s/it] 7it [00:09, 1.32s/it] 8it [00:10, 1.33s/it] 9it [00:11, 1.33s/it] 10it [00:13, 1.33s/it] 11it [00:14, 1.33s/it] 12it [00:15, 1.33s/it] 13it [00:17, 1.32s/it] 14it [00:18, 1.32s/it] 15it [00:19, 1.31s/it] 16it [00:21, 1.32s/it] 17it [00:22, 1.32s/it] 18it [00:23, 1.31s/it] 19it [00:25, 1.31s/it] 20it [00:26, 1.31s/it] 21it [00:27, 1.32s/it] 22it [00:29, 1.32s/it] 23it [00:30, 1.33s/it] 24it [00:31, 1.33s/it] 25it [00:33, 1.33s/it] 26it [00:34, 1.33s/it] 27it [00:35, 1.33s/it] 28it [00:37, 1.33s/it] 29it 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[21:08, 1.36s/it] 946it [21:10, 1.37s/it] 947it [21:11, 1.37s/it] 948it [21:12, 1.37s/it] 949it [21:14, 1.37s/it] 950it [21:15, 1.37s/it] 951it [21:16, 1.37s/it] 952it [21:18, 1.37s/it] 953it [21:19, 1.36s/it] 954it [21:20, 1.36s/it] 955it [21:22, 1.36s/it] 956it [21:23, 1.36s/it] 957it [21:25, 1.36s/it] 958it [21:26, 1.37s/it] 959it [21:27, 1.36s/it] 960it [21:29, 1.37s/it] 961it [21:30, 1.37s/it] 962it [21:31, 1.36s/it] 963it [21:33, 1.36s/it] 964it [21:34, 1.37s/it] 965it [21:36, 1.37s/it] 966it [21:37, 1.37s/it] 967it [21:38, 1.38s/it] 968it [21:40, 1.38s/it] 969it [21:41, 1.37s/it] 970it [21:42, 1.37s/it] 971it [21:44, 1.37s/it] 972it [21:45, 1.36s/it] 973it [21:46, 1.36s/it] 974it [21:48, 1.36s/it] 975it [21:49, 1.36s/it] 976it [21:51, 1.36s/it] 977it [21:52, 1.36s/it] 978it [21:53, 1.36s/it] 979it [21:55, 1.36s/it] 980it [21:56, 1.35s/it] 981it [21:57, 1.34s/it] 982it [21:59, 1.34s/it] 983it [22:00, 1.34s/it] 984it [22:01, 1.34s/it] 985it [22:03, 1.34s/it] 986it [22:04, 1.34s/it] 987it [22:05, 1.34s/it] 988it [22:07, 1.35s/it] 989it [22:08, 1.35s/it] 990it [22:09, 1.35s/it] 991it [22:11, 1.35s/it] 992it [22:12, 1.34s/it] 993it [22:13, 1.35s/it] 994it [22:15, 1.36s/it] 995it [22:16, 1.36s/it] 996it [22:18, 1.36s/it] 997it [22:19, 1.36s/it] 998it [22:20, 1.36s/it] 999it [22:22, 1.36s/it] 1000it [22:23, 1.35s/it] 1000it [22:23, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:23.988881 diff --git a/chunked/d4-dock_068.csv.gz b/chunked/d4-dock_068.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..92c92a9fccad3e5f6c58a55a14dd98638d6e2718 --- /dev/null +++ b/chunked/d4-dock_068.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4156d73c59b3c7fa1666d68172084162ef66f5bd3eab22c3c2391bb554e603f2 +size 33405115 diff --git a/chunked/d4-dock_068.log b/chunked/d4-dock_068.log new file mode 100644 index 0000000000000000000000000000000000000000..ab8a828fbe6785101606981caed439c97043a181 --- /dev/null +++ b/chunked/d4-dock_068.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.29s/it] 2it [00:02, 1.28s/it] 3it [00:03, 1.28s/it] 4it [00:05, 1.29s/it] 5it [00:06, 1.31s/it] 6it [00:07, 1.32s/it] 7it [00:09, 1.32s/it] 8it [00:10, 1.34s/it] 9it [00:11, 1.34s/it] 10it [00:13, 1.34s/it] 11it [00:14, 1.34s/it] 12it [00:15, 1.31s/it] 13it [00:17, 1.31s/it] 14it [00:18, 1.31s/it] 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1.36s/it] 932it [20:59, 1.36s/it] 933it [21:00, 1.37s/it] 934it [21:01, 1.37s/it] 935it [21:03, 1.38s/it] 936it [21:04, 1.38s/it] 937it [21:06, 1.39s/it] 938it [21:07, 1.39s/it] 939it [21:08, 1.39s/it] 940it [21:10, 1.39s/it] 941it [21:11, 1.38s/it] 942it [21:12, 1.37s/it] 943it [21:14, 1.36s/it] 944it [21:15, 1.36s/it] 945it [21:16, 1.36s/it] 946it [21:18, 1.35s/it] 947it [21:19, 1.36s/it] 948it [21:21, 1.35s/it] 949it [21:22, 1.35s/it] 950it [21:23, 1.34s/it] 951it [21:25, 1.34s/it] 952it [21:26, 1.34s/it] 953it [21:27, 1.34s/it] 954it [21:29, 1.35s/it] 955it [21:30, 1.35s/it] 956it [21:31, 1.35s/it] 957it [21:33, 1.35s/it] 958it [21:34, 1.35s/it] 959it [21:35, 1.35s/it] 960it [21:37, 1.36s/it] 961it [21:38, 1.36s/it] 962it [21:39, 1.37s/it] 963it [21:41, 1.37s/it] 964it [21:42, 1.38s/it] 965it [21:44, 1.38s/it] 966it [21:45, 1.39s/it] 967it [21:46, 1.38s/it] 968it [21:48, 1.37s/it] 969it [21:49, 1.36s/it] 970it [21:50, 1.35s/it] 971it [21:52, 1.34s/it] 972it [21:53, 1.34s/it] 973it [21:54, 1.34s/it] 974it [21:56, 1.34s/it] 975it [21:57, 1.34s/it] 976it [21:58, 1.34s/it] 977it [22:00, 1.34s/it] 978it [22:01, 1.34s/it] 979it [22:02, 1.35s/it] 980it [22:04, 1.35s/it] 981it [22:05, 1.35s/it] 982it [22:07, 1.35s/it] 983it [22:08, 1.36s/it] 984it [22:09, 1.36s/it] 985it [22:11, 1.37s/it] 986it [22:12, 1.37s/it] 987it [22:13, 1.36s/it] 988it [22:15, 1.35s/it] 989it [22:16, 1.35s/it] 990it [22:17, 1.35s/it] 991it [22:19, 1.35s/it] 992it [22:20, 1.35s/it] 993it [22:21, 1.35s/it] 994it [22:23, 1.34s/it] 995it [22:24, 1.33s/it] 996it [22:25, 1.32s/it] 997it [22:27, 1.32s/it] 998it [22:28, 1.33s/it] 999it [22:29, 1.34s/it] 1000it [22:31, 1.35s/it] 1000it [22:31, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:31.864394 diff --git a/chunked/d4-dock_069.csv.gz b/chunked/d4-dock_069.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..5189c56817ef9692b2e651962a002eb1a3c0cd36 --- /dev/null +++ b/chunked/d4-dock_069.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7fb825cfc112e32de7fab5de30f3a20a12741c04ade216d97ec5ad2684dd220f +size 32950966 diff --git a/chunked/d4-dock_069.log b/chunked/d4-dock_069.log new file mode 100644 index 0000000000000000000000000000000000000000..41636498b17b946a01e635dc6441007d7ff209f1 --- /dev/null +++ b/chunked/d4-dock_069.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it 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1.36s/it] 920it [20:53, 1.36s/it] 921it [20:55, 1.36s/it] 922it [20:56, 1.37s/it] 923it [20:58, 1.37s/it] 924it [20:59, 1.38s/it] 925it [21:00, 1.39s/it] 926it [21:02, 1.38s/it] 927it [21:03, 1.38s/it] 928it [21:05, 1.37s/it] 929it [21:06, 1.38s/it] 930it [21:07, 1.38s/it] 931it [21:09, 1.37s/it] 932it [21:10, 1.37s/it] 933it [21:11, 1.36s/it] 934it [21:13, 1.36s/it] 935it [21:14, 1.36s/it] 936it [21:15, 1.36s/it] 937it [21:17, 1.37s/it] 938it [21:18, 1.36s/it] 939it [21:20, 1.37s/it] 940it [21:21, 1.37s/it] 941it [21:22, 1.37s/it] 942it [21:24, 1.37s/it] 943it [21:25, 1.36s/it] 944it [21:26, 1.37s/it] 945it [21:28, 1.37s/it] 946it [21:29, 1.36s/it] 947it [21:30, 1.36s/it] 948it [21:32, 1.36s/it] 949it [21:33, 1.37s/it] 950it [21:35, 1.38s/it] 951it [21:36, 1.40s/it] 952it [21:37, 1.39s/it] 953it [21:39, 1.39s/it] 954it [21:40, 1.38s/it] 955it [21:42, 1.38s/it] 956it [21:43, 1.38s/it] 957it [21:44, 1.38s/it] 958it [21:46, 1.37s/it] 959it [21:47, 1.37s/it] 960it [21:48, 1.38s/it] 961it [21:50, 1.38s/it] 962it [21:51, 1.37s/it] 963it [21:53, 1.37s/it] 964it [21:54, 1.37s/it] 965it [21:55, 1.37s/it] 966it [21:57, 1.38s/it] 967it [21:58, 1.37s/it] 968it [21:59, 1.37s/it] 969it [22:01, 1.36s/it] 970it [22:02, 1.36s/it] 971it [22:03, 1.35s/it] 972it [22:05, 1.35s/it] 973it [22:06, 1.37s/it] 974it [22:08, 1.37s/it] 975it [22:09, 1.38s/it] 976it [22:10, 1.37s/it] 977it [22:12, 1.37s/it] 978it [22:13, 1.37s/it] 979it [22:14, 1.38s/it] 980it [22:16, 1.38s/it] 981it [22:17, 1.38s/it] 982it [22:19, 1.38s/it] 983it [22:20, 1.39s/it] 984it [22:21, 1.38s/it] 985it [22:23, 1.38s/it] 986it [22:24, 1.38s/it] 987it [22:25, 1.37s/it] 988it [22:27, 1.37s/it] 989it [22:28, 1.37s/it] 990it [22:30, 1.37s/it] 991it [22:31, 1.35s/it] 992it [22:32, 1.34s/it] 993it [22:34, 1.34s/it] 994it [22:35, 1.34s/it] 995it [22:36, 1.35s/it] 996it [22:38, 1.36s/it] 997it [22:39, 1.37s/it] 998it [22:40, 1.38s/it] 999it [22:42, 1.38s/it] 1000it [22:43, 1.39s/it] 1000it [22:43, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:44.289363 diff --git a/chunked/d4-dock_070.csv.gz b/chunked/d4-dock_070.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..15bec05296e49445d97eddb6070dd9ed34ec4124 --- /dev/null +++ b/chunked/d4-dock_070.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fa3603104fa95ec7ae11d46c183fdc1b8a96e2907f2fd63d1b6b232647568024 +size 32998311 diff --git a/chunked/d4-dock_070.log b/chunked/d4-dock_070.log new file mode 100644 index 0000000000000000000000000000000000000000..59d31b4b83e127d78c190ecb75d0a36e1b5634b8 --- /dev/null +++ b/chunked/d4-dock_070.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.34s/it] 3it [00:03, 1.33s/it] 4it [00:05, 1.32s/it] 5it [00:06, 1.31s/it] 6it [00:07, 1.30s/it] 7it [00:09, 1.30s/it] 8it [00:10, 1.30s/it] 9it [00:11, 1.30s/it] 10it [00:13, 1.29s/it] 11it [00:14, 1.29s/it] 12it [00:15, 1.29s/it] 13it [00:16, 1.29s/it] 14it [00:18, 1.29s/it] 15it [00:19, 1.29s/it] 16it [00:20, 1.29s/it] 17it [00:22, 1.29s/it] 18it [00:23, 1.29s/it] 19it [00:24, 1.29s/it] 20it [00:25, 1.29s/it] 21it [00:27, 1.30s/it] 22it [00:28, 1.29s/it] 23it [00:29, 1.28s/it] 24it [00:31, 1.28s/it] 25it [00:32, 1.27s/it] 26it [00:33, 1.27s/it] 27it [00:34, 1.28s/it] 28it [00:36, 1.27s/it] 29it [00:37, 1.28s/it] 30it [00:38, 1.28s/it] 31it [00:39, 1.28s/it] 32it [00:41, 1.28s/it] 33it 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1.29s/it] 991it [21:38, 1.30s/it] 992it [21:40, 1.30s/it] 993it [21:41, 1.30s/it] 994it [21:42, 1.29s/it] 995it [21:44, 1.28s/it] 996it [21:45, 1.28s/it] 997it [21:46, 1.27s/it] 998it [21:47, 1.27s/it] 999it [21:49, 1.27s/it] 1000it [21:50, 1.29s/it] 1000it [21:50, 1.31s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:50.923375 diff --git a/chunked/d4-dock_071.csv.gz b/chunked/d4-dock_071.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..9e1a4329ba72506440a37599beb933500afd8530 --- /dev/null +++ b/chunked/d4-dock_071.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:095c15bb1b47fca3eefb2ebfa372dafe3a578c21fc7038d000e29644798fe07f +size 31178665 diff --git a/chunked/d4-dock_071.log b/chunked/d4-dock_071.log new file mode 100644 index 0000000000000000000000000000000000000000..dddc48156d4c7c2439ae6f569ffed4dae822fb96 --- /dev/null +++ b/chunked/d4-dock_071.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.32s/it] 2it [00:02, 1.31s/it] 3it [00:03, 1.32s/it] 4it [00:05, 1.31s/it] 5it [00:06, 1.30s/it] 6it [00:07, 1.29s/it] 7it [00:09, 1.29s/it] 8it [00:10, 1.28s/it] 9it [00:11, 1.28s/it] 10it [00:12, 1.28s/it] 11it [00:14, 1.27s/it] 12it [00:15, 1.27s/it] 13it [00:16, 1.27s/it] 14it [00:17, 1.27s/it] 15it [00:19, 1.27s/it] 16it [00:20, 1.26s/it] 17it [00:21, 1.25s/it] 18it [00:22, 1.25s/it] 19it [00:24, 1.25s/it] 20it [00:25, 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[20:36, 1.35s/it] 938it [20:37, 1.35s/it] 939it [20:39, 1.34s/it] 940it [20:40, 1.34s/it] 941it [20:41, 1.34s/it] 942it [20:43, 1.34s/it] 943it [20:44, 1.34s/it] 944it [20:45, 1.34s/it] 945it [20:47, 1.35s/it] 946it [20:48, 1.35s/it] 947it [20:50, 1.35s/it] 948it [20:51, 1.35s/it] 949it [20:52, 1.35s/it] 950it [20:54, 1.35s/it] 951it [20:55, 1.35s/it] 952it [20:56, 1.35s/it] 953it [20:58, 1.35s/it] 954it [20:59, 1.35s/it] 955it [21:00, 1.35s/it] 956it [21:02, 1.35s/it] 957it [21:03, 1.35s/it] 958it [21:04, 1.35s/it] 959it [21:06, 1.35s/it] 960it [21:07, 1.36s/it] 961it [21:08, 1.36s/it] 962it [21:10, 1.36s/it] 963it [21:11, 1.36s/it] 964it [21:13, 1.36s/it] 965it [21:14, 1.36s/it] 966it [21:15, 1.36s/it] 967it [21:17, 1.36s/it] 968it [21:18, 1.36s/it] 969it [21:19, 1.36s/it] 970it [21:21, 1.36s/it] 971it [21:22, 1.37s/it] 972it [21:23, 1.37s/it] 973it [21:25, 1.37s/it] 974it [21:26, 1.37s/it] 975it [21:28, 1.37s/it] 976it [21:29, 1.37s/it] 977it [21:30, 1.37s/it] 978it [21:32, 1.37s/it] 979it [21:33, 1.36s/it] 980it [21:34, 1.36s/it] 981it [21:36, 1.36s/it] 982it [21:37, 1.36s/it] 983it [21:38, 1.36s/it] 984it [21:40, 1.36s/it] 985it [21:41, 1.36s/it] 986it [21:43, 1.36s/it] 987it [21:44, 1.35s/it] 988it [21:45, 1.35s/it] 989it [21:47, 1.35s/it] 990it [21:48, 1.35s/it] 991it [21:49, 1.34s/it] 992it [21:51, 1.34s/it] 993it [21:52, 1.34s/it] 994it [21:53, 1.34s/it] 995it [21:55, 1.34s/it] 996it [21:56, 1.34s/it] 997it [21:57, 1.34s/it] 998it [21:59, 1.33s/it] 999it [22:00, 1.34s/it] 1000it [22:01, 1.34s/it] 1000it [22:01, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:02.240874 diff --git a/chunked/d4-dock_072.csv.gz b/chunked/d4-dock_072.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..0af633f98dfde35c8147b9523e90a40c27e38306 --- /dev/null +++ b/chunked/d4-dock_072.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:87c673734ad641ba6d6e5fecea83e25bab0585e3037d8b6f5fc4f489c8bb7aa5 +size 32008816 diff --git a/chunked/d4-dock_072.log b/chunked/d4-dock_072.log new file mode 100644 index 0000000000000000000000000000000000000000..cfff430b8274571ad5b9981a9095b93c36d2cccb --- /dev/null +++ b/chunked/d4-dock_072.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.35s/it] 2it [00:02, 1.33s/it] 3it [00:04, 1.34s/it] 4it [00:05, 1.34s/it] 5it [00:06, 1.34s/it] 6it [00:08, 1.34s/it] 7it 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[15:09, 1.37s/it] 676it [15:10, 1.37s/it] 677it [15:12, 1.37s/it] 678it [15:13, 1.37s/it] 679it [15:14, 1.38s/it] 680it [15:16, 1.38s/it] 681it [15:17, 1.38s/it] 682it [15:19, 1.38s/it] 683it [15:20, 1.38s/it] 684it [15:21, 1.38s/it] 685it [15:23, 1.38s/it] 686it [15:24, 1.37s/it] 687it [15:25, 1.37s/it] 688it [15:27, 1.37s/it] 689it [15:28, 1.36s/it] 690it [15:29, 1.36s/it] 691it [15:31, 1.35s/it] 692it [15:32, 1.36s/it] 693it [15:34, 1.35s/it] 694it [15:35, 1.35s/it] 695it [15:36, 1.35s/it] 696it [15:38, 1.35s/it] 697it [15:39, 1.35s/it] 698it [15:40, 1.34s/it] 699it [15:42, 1.34s/it] 700it [15:43, 1.34s/it] 701it [15:44, 1.33s/it] 702it [15:46, 1.32s/it] 703it [15:47, 1.32s/it] 704it [15:48, 1.31s/it] 705it [15:49, 1.33s/it] 706it [15:51, 1.33s/it] 707it [15:52, 1.33s/it] 708it [15:53, 1.33s/it] 709it [15:55, 1.33s/it] 710it [15:56, 1.34s/it] 711it [15:58, 1.34s/it] 712it [15:59, 1.33s/it] 713it [16:00, 1.34s/it] 714it [16:02, 1.33s/it] 715it [16:03, 1.33s/it] 716it [16:04, 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[17:00, 1.33s/it] 759it [17:02, 1.34s/it] 760it [17:03, 1.34s/it] 761it [17:04, 1.34s/it] 762it [17:06, 1.34s/it] 763it [17:07, 1.34s/it] 764it [17:08, 1.34s/it] 765it [17:10, 1.34s/it] 766it [17:11, 1.34s/it] 767it [17:12, 1.35s/it] 768it [17:14, 1.35s/it] 769it [17:15, 1.34s/it] 770it [17:16, 1.34s/it] 771it [17:18, 1.35s/it] 772it [17:19, 1.34s/it] 773it [17:20, 1.34s/it] 774it [17:22, 1.34s/it] 775it [17:23, 1.34s/it] 776it [17:24, 1.34s/it] 777it [17:26, 1.34s/it] 778it [17:27, 1.34s/it] 779it [17:28, 1.34s/it] 780it [17:30, 1.34s/it] 781it [17:31, 1.34s/it] 782it [17:32, 1.34s/it] 783it [17:34, 1.33s/it] 784it [17:35, 1.32s/it] 785it [17:36, 1.32s/it] 786it [17:38, 1.31s/it] 787it [17:39, 1.31s/it] 788it [17:40, 1.31s/it] 789it [17:42, 1.32s/it] 790it [17:43, 1.32s/it] 791it [17:44, 1.33s/it] 792it [17:46, 1.32s/it] 793it [17:47, 1.31s/it] 794it [17:48, 1.31s/it] 795it [17:49, 1.32s/it] 796it [17:51, 1.32s/it] 797it [17:52, 1.32s/it] 798it [17:53, 1.33s/it] 799it [17:55, 1.34s/it] 800it [17:56, 1.34s/it] 801it [17:58, 1.35s/it] 802it [17:59, 1.36s/it] 803it [18:00, 1.36s/it] 804it [18:02, 1.36s/it] 805it [18:03, 1.35s/it] 806it [18:04, 1.36s/it] 807it [18:06, 1.35s/it] 808it [18:07, 1.36s/it] 809it [18:08, 1.35s/it] 810it [18:10, 1.36s/it] 811it [18:11, 1.36s/it] 812it [18:13, 1.36s/it] 813it [18:14, 1.35s/it] 814it [18:15, 1.35s/it] 815it [18:17, 1.35s/it] 816it [18:18, 1.35s/it] 817it [18:19, 1.35s/it] 818it [18:21, 1.34s/it] 819it [18:22, 1.34s/it] 820it [18:23, 1.34s/it] 821it [18:25, 1.34s/it] 822it [18:26, 1.33s/it] 823it [18:27, 1.33s/it] 824it [18:29, 1.34s/it] 825it [18:30, 1.33s/it] 826it [18:31, 1.33s/it] 827it [18:33, 1.34s/it] 828it [18:34, 1.34s/it] 829it [18:35, 1.33s/it] 830it [18:37, 1.33s/it] 831it [18:38, 1.33s/it] 832it [18:39, 1.32s/it] 833it [18:41, 1.33s/it] 834it [18:42, 1.32s/it] 835it [18:43, 1.33s/it] 836it [18:44, 1.33s/it] 837it [18:46, 1.33s/it] 838it [18:47, 1.34s/it] 839it [18:49, 1.33s/it] 840it [18:50, 1.33s/it] 841it 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1.33s/it] 883it [19:47, 1.33s/it] 884it [19:48, 1.34s/it] 885it [19:50, 1.34s/it] 886it [19:51, 1.35s/it] 887it [19:52, 1.35s/it] 888it [19:54, 1.35s/it] 889it [19:55, 1.35s/it] 890it [19:56, 1.35s/it] 891it [19:58, 1.35s/it] 892it [19:59, 1.35s/it] 893it [20:00, 1.35s/it] 894it [20:02, 1.35s/it] 895it [20:03, 1.35s/it] 896it [20:04, 1.35s/it] 897it [20:06, 1.35s/it] 898it [20:07, 1.35s/it] 899it [20:08, 1.35s/it] 900it [20:10, 1.35s/it] 901it [20:11, 1.35s/it] 902it [20:12, 1.35s/it] 903it [20:14, 1.35s/it] 904it [20:15, 1.35s/it] 905it [20:17, 1.35s/it] 906it [20:18, 1.35s/it] 907it [20:19, 1.35s/it] 908it [20:21, 1.35s/it] 909it [20:22, 1.35s/it] 910it [20:23, 1.35s/it] 911it [20:25, 1.35s/it] 912it [20:26, 1.35s/it] 913it [20:27, 1.35s/it] 914it [20:29, 1.35s/it] 915it [20:30, 1.35s/it] 916it [20:31, 1.35s/it] 917it [20:33, 1.35s/it] 918it [20:34, 1.36s/it] 919it [20:35, 1.36s/it] 920it [20:37, 1.36s/it] 921it [20:38, 1.36s/it] 922it [20:40, 1.36s/it] 923it [20:41, 1.36s/it] 924it [20:42, 1.36s/it] 925it [20:44, 1.36s/it] 926it [20:45, 1.35s/it] 927it [20:46, 1.35s/it] 928it [20:48, 1.35s/it] 929it [20:49, 1.35s/it] 930it [20:50, 1.35s/it] 931it [20:52, 1.35s/it] 932it [20:53, 1.35s/it] 933it [20:54, 1.36s/it] 934it [20:56, 1.36s/it] 935it [20:57, 1.36s/it] 936it [20:59, 1.37s/it] 937it [21:00, 1.37s/it] 938it [21:01, 1.37s/it] 939it [21:03, 1.37s/it] 940it [21:04, 1.36s/it] 941it [21:05, 1.36s/it] 942it [21:07, 1.36s/it] 943it [21:08, 1.36s/it] 944it [21:09, 1.36s/it] 945it [21:11, 1.36s/it] 946it [21:12, 1.36s/it] 947it [21:14, 1.36s/it] 948it [21:15, 1.35s/it] 949it [21:16, 1.35s/it] 950it [21:18, 1.34s/it] 951it [21:19, 1.34s/it] 952it [21:20, 1.34s/it] 953it [21:22, 1.34s/it] 954it [21:23, 1.34s/it] 955it [21:24, 1.34s/it] 956it [21:26, 1.34s/it] 957it [21:27, 1.34s/it] 958it [21:28, 1.34s/it] 959it [21:30, 1.33s/it] 960it [21:31, 1.33s/it] 961it [21:32, 1.34s/it] 962it [21:34, 1.34s/it] 963it [21:35, 1.34s/it] 964it [21:36, 1.35s/it] 965it [21:38, 1.35s/it] 966it [21:39, 1.34s/it] 967it [21:40, 1.34s/it] 968it [21:42, 1.35s/it] 969it [21:43, 1.35s/it] 970it [21:44, 1.35s/it] 971it [21:46, 1.35s/it] 972it [21:47, 1.34s/it] 973it [21:48, 1.34s/it] 974it [21:50, 1.34s/it] 975it [21:51, 1.34s/it] 976it [21:52, 1.34s/it] 977it [21:54, 1.34s/it] 978it [21:55, 1.34s/it] 979it [21:56, 1.34s/it] 980it [21:58, 1.34s/it] 981it [21:59, 1.34s/it] 982it [22:00, 1.34s/it] 983it [22:02, 1.34s/it] 984it [22:03, 1.34s/it] 985it [22:04, 1.34s/it] 986it [22:06, 1.33s/it] 987it [22:07, 1.34s/it] 988it [22:08, 1.33s/it] 989it [22:10, 1.33s/it] 990it [22:11, 1.33s/it] 991it [22:12, 1.32s/it] 992it [22:14, 1.32s/it] 993it [22:15, 1.32s/it] 994it [22:16, 1.32s/it] 995it [22:18, 1.32s/it] 996it [22:19, 1.32s/it] 997it [22:20, 1.32s/it] 998it [22:22, 1.31s/it] 999it [22:23, 1.31s/it] 1000it [22:24, 1.31s/it] 1000it [22:24, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:25.224428 diff --git a/chunked/d4-dock_073.csv.gz b/chunked/d4-dock_073.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..83f2f0f7f1a98a12a8abb73963c7b9e59b40f0d5 --- /dev/null +++ b/chunked/d4-dock_073.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:af707549468c3abff56025d27dbf608ea8bca924e0e8d49ae82b9167d2dba471 +size 32068381 diff --git a/chunked/d4-dock_073.log b/chunked/d4-dock_073.log new file mode 100644 index 0000000000000000000000000000000000000000..35cb3c183a806968494db904ac076c836bd303ea --- /dev/null +++ b/chunked/d4-dock_073.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.31s/it] 2it [00:02, 1.30s/it] 3it [00:03, 1.30s/it] 4it [00:05, 1.30s/it] 5it [00:06, 1.30s/it] 6it [00:07, 1.30s/it] 7it [00:09, 1.30s/it] 8it [00:10, 1.29s/it] 9it [00:11, 1.29s/it] 10it [00:12, 1.29s/it] 11it [00:14, 1.29s/it] 12it [00:15, 1.29s/it] 13it [00:16, 1.29s/it] 14it [00:18, 1.29s/it] 15it [00:19, 1.29s/it] 16it [00:20, 1.30s/it] 17it [00:22, 1.30s/it] 18it [00:23, 1.31s/it] 19it [00:24, 1.31s/it] 20it [00:25, 1.31s/it] 21it [00:27, 1.31s/it] 22it [00:28, 1.31s/it] 23it [00:29, 1.31s/it] 24it [00:31, 1.30s/it] 25it [00:32, 1.30s/it] 26it [00:33, 1.31s/it] 27it [00:35, 1.30s/it] 28it [00:36, 1.30s/it] 29it [00:37, 1.30s/it] 30it [00:38, 1.29s/it] 31it [00:40, 1.29s/it] 32it [00:41, 1.28s/it] 33it [00:42, 1.28s/it] 34it [00:44, 1.28s/it] 35it [00:45, 1.28s/it] 36it [00:46, 1.28s/it] 37it [00:47, 1.28s/it] 38it [00:49, 1.29s/it] 39it [00:50, 1.29s/it] 40it [00:51, 1.28s/it] 41it [00:53, 1.28s/it] 42it [00:54, 1.30s/it] 43it [00:55, 1.31s/it] 44it [00:57, 1.32s/it] 45it [00:58, 1.33s/it] 46it [00:59, 1.33s/it] 47it [01:01, 1.33s/it] 48it [01:02, 1.34s/it] 49it [01:03, 1.35s/it] 50it [01:05, 1.35s/it] 51it [01:06, 1.35s/it] 52it [01:07, 1.35s/it] 53it [01:09, 1.35s/it] 54it [01:10, 1.35s/it] 55it [01:11, 1.35s/it] 56it [01:13, 1.34s/it] 57it [01:14, 1.35s/it] 58it [01:16, 1.35s/it] 59it [01:17, 1.36s/it] 60it [01:18, 1.35s/it] 61it [01:20, 1.34s/it] 62it [01:21, 1.34s/it] 63it [01:22, 1.35s/it] 64it [01:24, 1.34s/it] 65it [01:25, 1.33s/it] 66it [01:26, 1.33s/it] 67it [01:28, 1.33s/it] 68it [01:29, 1.33s/it] 69it [01:30, 1.33s/it] 70it [01:32, 1.33s/it] 71it [01:33, 1.33s/it] 72it [01:34, 1.34s/it] 73it [01:36, 1.34s/it] 74it [01:37, 1.34s/it] 75it [01:38, 1.34s/it] 76it [01:40, 1.34s/it] 77it [01:41, 1.34s/it] 78it [01:42, 1.34s/it] 79it [01:44, 1.34s/it] 80it [01:45, 1.34s/it] 81it [01:46, 1.34s/it] 82it [01:48, 1.34s/it] 83it [01:49, 1.34s/it] 84it [01:50, 1.34s/it] 85it [01:52, 1.34s/it] 86it [01:53, 1.35s/it] 87it [01:54, 1.35s/it] 88it [01:56, 1.35s/it] 89it [01:57, 1.35s/it] 90it [01:58, 1.35s/it] 91it [02:00, 1.34s/it] 92it [02:01, 1.33s/it] 93it [02:02, 1.33s/it] 94it [02:04, 1.33s/it] 95it [02:05, 1.33s/it] 96it [02:06, 1.34s/it] 97it [02:08, 1.35s/it] 98it [02:09, 1.34s/it] 99it [02:10, 1.34s/it] 100it [02:12, 1.34s/it] 101it [02:13, 1.34s/it] 102it [02:14, 1.34s/it] 103it [02:16, 1.35s/it] 104it [02:17, 1.35s/it] 105it [02:18, 1.35s/it] 106it [02:20, 1.35s/it] 107it [02:21, 1.35s/it] 108it [02:23, 1.34s/it] 109it [02:24, 1.34s/it] 110it [02:25, 1.34s/it] 111it [02:27, 1.35s/it] 112it [02:28, 1.34s/it] 113it [02:29, 1.34s/it] 114it [02:31, 1.34s/it] 115it [02:32, 1.33s/it] 116it [02:33, 1.33s/it] 117it [02:34, 1.32s/it] 118it [02:36, 1.31s/it] 119it [02:37, 1.31s/it] 120it [02:38, 1.31s/it] 121it [02:40, 1.30s/it] 122it [02:41, 1.31s/it] 123it [02:42, 1.31s/it] 124it [02:44, 1.31s/it] 125it [02:45, 1.31s/it] 126it [02:46, 1.32s/it] 127it [02:48, 1.32s/it] 128it [02:49, 1.33s/it] 129it [02:50, 1.33s/it] 130it [02:52, 1.33s/it] 131it [02:53, 1.34s/it] 132it [02:54, 1.34s/it] 133it [02:56, 1.34s/it] 134it [02:57, 1.34s/it] 135it [02:58, 1.34s/it] 136it [03:00, 1.35s/it] 137it [03:01, 1.34s/it] 138it [03:02, 1.35s/it] 139it [03:04, 1.35s/it] 140it [03:05, 1.36s/it] 141it [03:07, 1.37s/it] 142it [03:08, 1.36s/it] 143it [03:09, 1.36s/it] 144it [03:11, 1.36s/it] 145it [03:12, 1.36s/it] 146it [03:13, 1.36s/it] 147it [03:15, 1.36s/it] 148it [03:16, 1.36s/it] 149it [03:17, 1.36s/it] 150it [03:19, 1.35s/it] 151it [03:20, 1.35s/it] 152it [03:21, 1.35s/it] 153it [03:23, 1.35s/it] 154it [03:24, 1.35s/it] 155it [03:25, 1.35s/it] 156it [03:27, 1.35s/it] 157it [03:28, 1.36s/it] 158it [03:30, 1.35s/it] 159it [03:31, 1.35s/it] 160it [03:32, 1.35s/it] 161it [03:34, 1.35s/it] 162it [03:35, 1.35s/it] 163it [03:36, 1.35s/it] 164it [03:38, 1.35s/it] 165it [03:39, 1.35s/it] 166it [03:40, 1.35s/it] 167it [03:42, 1.35s/it] 168it [03:43, 1.35s/it] 169it [03:44, 1.35s/it] 170it [03:46, 1.34s/it] 171it [03:47, 1.34s/it] 172it [03:48, 1.34s/it] 173it [03:50, 1.35s/it] 174it [03:51, 1.35s/it] 175it [03:52, 1.36s/it] 176it [03:54, 1.35s/it] 177it [03:55, 1.35s/it] 178it [03:57, 1.35s/it] 179it [03:58, 1.35s/it] 180it [03:59, 1.35s/it] 181it [04:01, 1.35s/it] 182it [04:02, 1.35s/it] 183it [04:03, 1.35s/it] 184it [04:05, 1.35s/it] 185it [04:06, 1.35s/it] 186it [04:07, 1.35s/it] 187it [04:09, 1.35s/it] 188it [04:10, 1.35s/it] 189it [04:11, 1.35s/it] 190it [04:13, 1.34s/it] 191it [04:14, 1.34s/it] 192it [04:15, 1.34s/it] 193it [04:17, 1.34s/it] 194it [04:18, 1.34s/it] 195it [04:19, 1.33s/it] 196it [04:21, 1.33s/it] 197it [04:22, 1.34s/it] 198it [04:23, 1.35s/it] 199it [04:25, 1.35s/it] 200it [04:26, 1.35s/it] 201it [04:27, 1.35s/it] 202it [04:29, 1.35s/it] 203it [04:30, 1.35s/it] 204it [04:32, 1.35s/it] 205it [04:33, 1.34s/it] 206it [04:34, 1.33s/it] 207it [04:36, 1.34s/it] 208it [04:37, 1.33s/it] 209it [04:38, 1.34s/it] 210it [04:40, 1.34s/it] 211it [04:41, 1.34s/it] 212it [04:42, 1.35s/it] 213it [04:44, 1.35s/it] 214it [04:45, 1.35s/it] 215it [04:46, 1.35s/it] 216it [04:48, 1.35s/it] 217it [04:49, 1.35s/it] 218it [04:50, 1.35s/it] 219it [04:52, 1.34s/it] 220it [04:53, 1.34s/it] 221it [04:54, 1.34s/it] 222it [04:56, 1.34s/it] 223it [04:57, 1.34s/it] 224it [04:58, 1.34s/it] 225it [05:00, 1.34s/it] 226it [05:01, 1.33s/it] 227it [05:02, 1.33s/it] 228it [05:04, 1.33s/it] 229it [05:05, 1.33s/it] 230it [05:06, 1.34s/it] 231it [05:08, 1.34s/it] 232it [05:09, 1.34s/it] 233it [05:10, 1.34s/it] 234it [05:12, 1.34s/it] 235it [05:13, 1.34s/it] 236it [05:14, 1.34s/it] 237it [05:16, 1.33s/it] 238it [05:17, 1.33s/it] 239it [05:18, 1.33s/it] 240it [05:20, 1.33s/it] 241it [05:21, 1.34s/it] 242it [05:22, 1.34s/it] 243it [05:24, 1.34s/it] 244it [05:25, 1.34s/it] 245it [05:26, 1.33s/it] 246it [05:28, 1.33s/it] 247it [05:29, 1.33s/it] 248it [05:30, 1.32s/it] 249it [05:32, 1.33s/it] 250it [05:33, 1.33s/it] 251it [05:34, 1.33s/it] 252it [05:36, 1.33s/it] 253it [05:37, 1.33s/it] 254it [05:38, 1.33s/it] 255it [05:40, 1.32s/it] 256it [05:41, 1.32s/it] 257it [05:42, 1.32s/it] 258it [05:44, 1.32s/it] 259it [05:45, 1.31s/it] 260it [05:46, 1.31s/it] 261it [05:48, 1.31s/it] 262it [05:49, 1.32s/it] 263it [05:50, 1.32s/it] 264it [05:51, 1.31s/it] 265it [05:53, 1.32s/it] 266it [05:54, 1.32s/it] 267it [05:55, 1.32s/it] 268it [05:57, 1.33s/it] 269it [05:58, 1.33s/it] 270it [05:59, 1.32s/it] 271it [06:01, 1.33s/it] 272it [06:02, 1.33s/it] 273it [06:03, 1.33s/it] 274it [06:05, 1.33s/it] 275it [06:06, 1.34s/it] 276it [06:07, 1.34s/it] 277it [06:09, 1.34s/it] 278it [06:10, 1.34s/it] 279it [06:11, 1.34s/it] 280it [06:13, 1.34s/it] 281it [06:14, 1.34s/it] 282it [06:15, 1.34s/it] 283it [06:17, 1.33s/it] 284it [06:18, 1.34s/it] 285it [06:19, 1.34s/it] 286it [06:21, 1.33s/it] 287it [06:22, 1.33s/it] 288it [06:23, 1.33s/it] 289it [06:25, 1.33s/it] 290it [06:26, 1.34s/it] 291it [06:28, 1.34s/it] 292it [06:29, 1.34s/it] 293it [06:30, 1.35s/it] 294it [06:32, 1.35s/it] 295it [06:33, 1.35s/it] 296it [06:34, 1.35s/it] 297it [06:36, 1.35s/it] 298it [06:37, 1.35s/it] 299it [06:38, 1.35s/it] 300it [06:40, 1.34s/it] 301it [06:41, 1.34s/it] 302it [06:42, 1.34s/it] 303it [06:44, 1.34s/it] 304it [06:45, 1.34s/it] 305it [06:46, 1.33s/it] 306it [06:48, 1.33s/it] 307it [06:49, 1.33s/it] 308it [06:50, 1.33s/it] 309it [06:52, 1.33s/it] 310it [06:53, 1.33s/it] 311it [06:54, 1.33s/it] 312it [06:56, 1.33s/it] 313it [06:57, 1.33s/it] 314it [06:58, 1.33s/it] 315it [07:00, 1.32s/it] 316it [07:01, 1.32s/it] 317it [07:02, 1.32s/it] 318it [07:04, 1.33s/it] 319it [07:05, 1.32s/it] 320it [07:06, 1.32s/it] 321it [07:08, 1.31s/it] 322it [07:09, 1.31s/it] 323it [07:10, 1.31s/it] 324it [07:11, 1.31s/it] 325it [07:13, 1.30s/it] 326it [07:14, 1.30s/it] 327it [07:15, 1.30s/it] 328it [07:17, 1.30s/it] 329it [07:18, 1.30s/it] 330it [07:19, 1.30s/it] 331it [07:21, 1.30s/it] 332it [07:22, 1.30s/it] 333it [07:23, 1.31s/it] 334it [07:24, 1.30s/it] 335it [07:26, 1.31s/it] 336it [07:27, 1.31s/it] 337it [07:28, 1.31s/it] 338it [07:30, 1.31s/it] 339it [07:31, 1.31s/it] 340it [07:32, 1.31s/it] 341it [07:34, 1.30s/it] 342it [07:35, 1.30s/it] 343it [07:36, 1.30s/it] 344it [07:37, 1.30s/it] 345it [07:39, 1.30s/it] 346it [07:40, 1.31s/it] 347it [07:41, 1.32s/it] 348it [07:43, 1.32s/it] 349it [07:44, 1.33s/it] 350it [07:45, 1.32s/it] 351it [07:47, 1.32s/it] 352it [07:48, 1.32s/it] 353it [07:49, 1.32s/it] 354it [07:51, 1.32s/it] 355it [07:52, 1.33s/it] 356it [07:53, 1.32s/it] 357it [07:55, 1.32s/it] 358it [07:56, 1.32s/it] 359it [07:57, 1.32s/it] 360it [07:59, 1.32s/it] 361it [08:00, 1.33s/it] 362it [08:01, 1.33s/it] 363it [08:03, 1.33s/it] 364it [08:04, 1.33s/it] 365it [08:05, 1.33s/it] 366it [08:07, 1.33s/it] 367it [08:08, 1.32s/it] 368it [08:09, 1.32s/it] 369it [08:11, 1.32s/it] 370it [08:12, 1.33s/it] 371it [08:13, 1.32s/it] 372it [08:15, 1.33s/it] 373it [08:16, 1.33s/it] 374it [08:17, 1.33s/it] 375it [08:19, 1.34s/it] 376it [08:20, 1.34s/it] 377it [08:21, 1.34s/it] 378it [08:23, 1.34s/it] 379it [08:24, 1.34s/it] 380it [08:25, 1.34s/it] 381it [08:27, 1.33s/it] 382it [08:28, 1.32s/it] 383it [08:29, 1.31s/it] 384it [08:31, 1.31s/it] 385it [08:32, 1.31s/it] 386it [08:33, 1.32s/it] 387it [08:35, 1.33s/it] 388it [08:36, 1.33s/it] 389it [08:37, 1.33s/it] 390it [08:39, 1.34s/it] 391it [08:40, 1.34s/it] 392it [08:41, 1.33s/it] 393it [08:43, 1.33s/it] 394it [08:44, 1.33s/it] 395it [08:45, 1.32s/it] 396it [08:46, 1.32s/it] 397it [08:48, 1.31s/it] 398it [08:49, 1.31s/it] 399it [08:50, 1.31s/it] 400it [08:52, 1.30s/it] 401it [08:53, 1.30s/it] 402it [08:54, 1.30s/it] 403it [08:56, 1.29s/it] 404it [08:57, 1.29s/it] 405it [08:58, 1.29s/it] 406it [08:59, 1.29s/it] 407it [09:01, 1.28s/it] 408it [09:02, 1.29s/it] 409it [09:03, 1.29s/it] 410it [09:05, 1.28s/it] 411it [09:06, 1.29s/it] 412it [09:07, 1.28s/it] 413it [09:08, 1.28s/it] 414it [09:10, 1.28s/it] 415it [09:11, 1.28s/it] 416it [09:12, 1.30s/it] 417it [09:14, 1.30s/it] 418it [09:15, 1.30s/it] 419it [09:16, 1.30s/it] 420it [09:17, 1.29s/it] 421it [09:19, 1.29s/it] 422it [09:20, 1.29s/it] 423it [09:21, 1.30s/it] 424it [09:23, 1.30s/it] 425it [09:24, 1.29s/it] 426it [09:25, 1.29s/it] 427it [09:27, 1.28s/it] 428it [09:28, 1.28s/it] 429it [09:29, 1.28s/it] 430it [09:30, 1.28s/it] 431it [09:32, 1.28s/it] 432it [09:33, 1.27s/it] 433it [09:34, 1.26s/it] 434it [09:35, 1.27s/it] 435it [09:37, 1.26s/it] 436it [09:38, 1.26s/it] 437it [09:39, 1.26s/it] 438it [09:40, 1.26s/it] 439it [09:42, 1.26s/it] 440it [09:43, 1.26s/it] 441it [09:44, 1.26s/it] 442it [09:45, 1.27s/it] 443it [09:47, 1.26s/it] 444it [09:48, 1.27s/it] 445it [09:49, 1.28s/it] 446it [09:51, 1.28s/it] 447it [09:52, 1.28s/it] 448it [09:53, 1.28s/it] 449it [09:54, 1.28s/it] 450it [09:56, 1.27s/it] 451it [09:57, 1.27s/it] 452it [09:58, 1.27s/it] 453it [10:00, 1.28s/it] 454it [10:01, 1.28s/it] 455it [10:02, 1.28s/it] 456it 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1.33s/it] 996it [21:58, 1.35s/it] 997it [21:59, 1.35s/it] 998it [22:00, 1.35s/it] 999it [22:02, 1.35s/it] 1000it [22:03, 1.35s/it] 1000it [22:03, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:04.005225 diff --git a/chunked/d4-dock_074.csv.gz b/chunked/d4-dock_074.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..4f57a8daf2b37d40a97779ecf40db398edb31590 --- /dev/null +++ b/chunked/d4-dock_074.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:64c014340bc006b2549764b8a3d3e12459bdf80bea2725627033666a9576a0a9 +size 32608477 diff --git a/chunked/d4-dock_074.log b/chunked/d4-dock_074.log new file mode 100644 index 0000000000000000000000000000000000000000..fc50d944475e51ae73775c393e29f98e85188b4c --- /dev/null +++ b/chunked/d4-dock_074.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.34s/it] 3it [00:04, 1.33s/it] 4it [00:05, 1.34s/it] 5it [00:06, 1.34s/it] 6it [00:08, 1.35s/it] 7it [00:09, 1.35s/it] 8it [00:10, 1.36s/it] 9it [00:12, 1.34s/it] 10it [00:13, 1.33s/it] 11it [00:14, 1.33s/it] 12it [00:16, 1.34s/it] 13it [00:17, 1.33s/it] 14it [00:18, 1.33s/it] 15it [00:20, 1.35s/it] 16it [00:21, 1.35s/it] 17it [00:22, 1.35s/it] 18it [00:24, 1.33s/it] 19it [00:25, 1.33s/it] 20it [00:26, 1.33s/it] 21it [00:28, 1.33s/it] 22it [00:29, 1.33s/it] 23it [00:30, 1.35s/it] 24it [00:32, 1.36s/it] 25it [00:33, 1.36s/it] 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1.37s/it] 984it [22:30, 1.37s/it] 985it [22:31, 1.37s/it] 986it [22:33, 1.37s/it] 987it [22:34, 1.37s/it] 988it [22:36, 1.37s/it] 989it [22:37, 1.37s/it] 990it [22:38, 1.38s/it] 991it [22:40, 1.38s/it] 992it [22:41, 1.39s/it] 993it [22:43, 1.40s/it] 994it [22:44, 1.39s/it] 995it [22:45, 1.39s/it] 996it [22:47, 1.38s/it] 997it [22:48, 1.38s/it] 998it [22:49, 1.38s/it] 999it [22:51, 1.37s/it] 1000it [22:52, 1.37s/it] 1000it [22:52, 1.37s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:53.123527 diff --git a/chunked/d4-dock_075.csv.gz b/chunked/d4-dock_075.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..9c0b68459e8d807f0367d1df2d530566a4819dca --- /dev/null +++ b/chunked/d4-dock_075.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:564008896cbd33f1ecc7d3aa99c47f941c5dba8ed74ad8eb3a0e4a172a6768ba +size 34336906 diff --git a/chunked/d4-dock_075.log b/chunked/d4-dock_075.log new file mode 100644 index 0000000000000000000000000000000000000000..86f8d58621b2e971d44f2a63e68437380dc9b12b --- /dev/null +++ b/chunked/d4-dock_075.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.37s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.38s/it] 6it [00:08, 1.39s/it] 7it [00:09, 1.39s/it] 8it [00:11, 1.38s/it] 9it [00:12, 1.38s/it] 10it [00:13, 1.38s/it] 11it [00:15, 1.38s/it] 12it [00:16, 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1.27s/it] 971it [21:50, 1.28s/it] 972it [21:51, 1.27s/it] 973it [21:52, 1.27s/it] 974it [21:54, 1.27s/it] 975it [21:55, 1.27s/it] 976it [21:56, 1.27s/it] 977it [21:57, 1.27s/it] 978it [21:59, 1.26s/it] 979it [22:00, 1.26s/it] 980it [22:01, 1.26s/it] 981it [22:02, 1.27s/it] 982it [22:04, 1.26s/it] 983it [22:05, 1.26s/it] 984it [22:06, 1.26s/it] 985it [22:08, 1.27s/it] 986it [22:09, 1.27s/it] 987it [22:10, 1.27s/it] 988it [22:11, 1.27s/it] 989it [22:13, 1.27s/it] 990it [22:14, 1.27s/it] 991it [22:15, 1.28s/it] 992it [22:17, 1.31s/it] 993it [22:18, 1.29s/it] 994it [22:19, 1.28s/it] 995it [22:20, 1.28s/it] 996it [22:22, 1.27s/it] 997it [22:23, 1.27s/it] 998it [22:24, 1.28s/it] 999it [22:25, 1.27s/it] 1000it [22:27, 1.27s/it] 1000it [22:27, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:27.614654 diff --git a/chunked/d4-dock_076.csv.gz b/chunked/d4-dock_076.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..386a66b31d93b3ffacc8d9fddf0b67779da7309e --- /dev/null +++ b/chunked/d4-dock_076.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f7a97e8d3842f8d163fb7964b2cd97b363b20f024e54e442f6a869845e17ef8d +size 32839063 diff --git a/chunked/d4-dock_076.log b/chunked/d4-dock_076.log new file mode 100644 index 0000000000000000000000000000000000000000..b5ca1095e4173541b7375e6067cbad3be8cb116c --- /dev/null +++ b/chunked/d4-dock_076.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.26s/it] 2it [00:02, 1.24s/it] 3it [00:03, 1.24s/it] 4it [00:04, 1.24s/it] 5it [00:06, 1.24s/it] 6it [00:07, 1.25s/it] 7it [00:08, 1.26s/it] 8it [00:10, 1.26s/it] 9it [00:11, 1.26s/it] 10it [00:12, 1.26s/it] 11it [00:13, 1.26s/it] 12it [00:15, 1.26s/it] 13it [00:16, 1.26s/it] 14it [00:17, 1.25s/it] 15it [00:18, 1.25s/it] 16it [00:20, 1.25s/it] 17it [00:21, 1.25s/it] 18it [00:22, 1.25s/it] 19it [00:23, 1.26s/it] 20it [00:25, 1.26s/it] 21it [00:26, 1.26s/it] 22it [00:27, 1.26s/it] 23it [00:28, 1.27s/it] 24it [00:30, 1.27s/it] 25it [00:31, 1.26s/it] 26it [00:32, 1.26s/it] 27it [00:33, 1.25s/it] 28it [00:35, 1.25s/it] 29it [00:36, 1.25s/it] 30it [00:37, 1.25s/it] 31it [00:38, 1.25s/it] 32it [00:40, 1.24s/it] 33it [00:41, 1.25s/it] 34it [00:42, 1.24s/it] 35it [00:43, 1.24s/it] 36it [00:45, 1.24s/it] 37it [00:46, 1.24s/it] 38it [00:47, 1.26s/it] 39it [00:48, 1.26s/it] 40it [00:50, 1.27s/it] 41it [00:51, 1.29s/it] 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1.32s/it] 999it [22:18, 1.32s/it] 1000it [22:19, 1.31s/it] 1000it [22:19, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:19.743165 diff --git a/chunked/d4-dock_077.csv.gz b/chunked/d4-dock_077.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..26387d281651ba6fe39dc2a660d350d6f39c90cc --- /dev/null +++ b/chunked/d4-dock_077.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2c3caa612ba579f027d40d195e5d07804bf34eb09d7af2f50c0a0ae96b3beec1 +size 34319749 diff --git a/chunked/d4-dock_077.log b/chunked/d4-dock_077.log new file mode 100644 index 0000000000000000000000000000000000000000..93c04081021f4fdc40bb57ac8975cbb2791fc0ef --- /dev/null +++ b/chunked/d4-dock_077.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.32s/it] 2it [00:02, 1.31s/it] 3it [00:03, 1.31s/it] 4it [00:05, 1.30s/it] 5it [00:06, 1.31s/it] 6it [00:07, 1.32s/it] 7it [00:09, 1.34s/it] 8it [00:10, 1.35s/it] 9it [00:11, 1.35s/it] 10it [00:13, 1.34s/it] 11it [00:14, 1.33s/it] 12it [00:15, 1.32s/it] 13it [00:17, 1.32s/it] 14it [00:18, 1.32s/it] 15it [00:19, 1.31s/it] 16it [00:21, 1.31s/it] 17it [00:22, 1.31s/it] 18it [00:23, 1.32s/it] 19it [00:25, 1.32s/it] 20it [00:26, 1.32s/it] 21it [00:27, 1.32s/it] 22it [00:29, 1.31s/it] 23it [00:30, 1.31s/it] 24it [00:31, 1.32s/it] 25it [00:32, 1.31s/it] 26it [00:34, 1.31s/it] 27it [00:35, 1.30s/it] 28it [00:36, 1.31s/it] 29it [00:38, 1.31s/it] 30it [00:39, 1.30s/it] 31it [00:40, 1.30s/it] 32it [00:42, 1.30s/it] 33it [00:43, 1.30s/it] 34it [00:44, 1.31s/it] 35it [00:46, 1.32s/it] 36it [00:47, 1.32s/it] 37it [00:48, 1.33s/it] 38it [00:50, 1.33s/it] 39it [00:51, 1.34s/it] 40it [00:52, 1.33s/it] 41it [00:54, 1.32s/it] 42it [00:55, 1.32s/it] 43it [00:56, 1.32s/it] 44it [00:57, 1.32s/it] 45it [00:59, 1.32s/it] 46it [01:00, 1.31s/it] 47it [01:01, 1.32s/it] 48it [01:03, 1.32s/it] 49it [01:04, 1.32s/it] 50it [01:05, 1.31s/it] 51it [01:07, 1.31s/it] 52it [01:08, 1.32s/it] 53it [01:09, 1.32s/it] 54it [01:11, 1.32s/it] 55it [01:12, 1.32s/it] 56it [01:13, 1.32s/it] 57it [01:15, 1.32s/it] 58it [01:16, 1.32s/it] 59it [01:17, 1.32s/it] 60it [01:19, 1.32s/it] 61it [01:20, 1.32s/it] 62it [01:21, 1.32s/it] 63it [01:23, 1.34s/it] 64it [01:24, 1.33s/it] 65it [01:25, 1.33s/it] 66it [01:27, 1.32s/it] 67it [01:28, 1.32s/it] 68it [01:29, 1.32s/it] 69it [01:30, 1.32s/it] 70it [01:32, 1.32s/it] 71it [01:33, 1.32s/it] 72it [01:34, 1.32s/it] 73it [01:36, 1.32s/it] 74it [01:37, 1.33s/it] 75it [01:38, 1.33s/it] 76it [01:40, 1.33s/it] 77it [01:41, 1.33s/it] 78it [01:42, 1.33s/it] 79it [01:44, 1.32s/it] 80it [01:45, 1.32s/it] 81it [01:46, 1.32s/it] 82it [01:48, 1.32s/it] 83it [01:49, 1.31s/it] 84it [01:50, 1.32s/it] 85it [01:52, 1.32s/it] 86it [01:53, 1.31s/it] 87it [01:54, 1.32s/it] 88it [01:56, 1.32s/it] 89it [01:57, 1.31s/it] 90it [01:58, 1.31s/it] 91it [02:00, 1.31s/it] 92it [02:01, 1.31s/it] 93it [02:02, 1.32s/it] 94it [02:04, 1.32s/it] 95it [02:05, 1.33s/it] 96it [02:06, 1.32s/it] 97it [02:07, 1.33s/it] 98it [02:09, 1.33s/it] 99it [02:10, 1.34s/it] 100it [02:12, 1.34s/it] 101it [02:13, 1.34s/it] 102it [02:14, 1.34s/it] 103it [02:16, 1.34s/it] 104it [02:17, 1.33s/it] 105it [02:18, 1.34s/it] 106it [02:20, 1.34s/it] 107it [02:21, 1.33s/it] 108it [02:22, 1.33s/it] 109it [02:24, 1.33s/it] 110it [02:25, 1.33s/it] 111it [02:26, 1.33s/it] 112it [02:27, 1.32s/it] 113it [02:29, 1.32s/it] 114it [02:30, 1.32s/it] 115it [02:31, 1.32s/it] 116it [02:33, 1.33s/it] 117it [02:34, 1.32s/it] 118it [02:35, 1.32s/it] 119it [02:37, 1.32s/it] 120it [02:38, 1.32s/it] 121it [02:39, 1.32s/it] 122it [02:41, 1.33s/it] 123it [02:42, 1.34s/it] 124it [02:43, 1.34s/it] 125it [02:45, 1.33s/it] 126it [02:46, 1.33s/it] 127it [02:47, 1.32s/it] 128it [02:49, 1.32s/it] 129it [02:50, 1.32s/it] 130it [02:51, 1.32s/it] 131it [02:53, 1.32s/it] 132it [02:54, 1.32s/it] 133it [02:55, 1.32s/it] 134it [02:57, 1.31s/it] 135it [02:58, 1.30s/it] 136it [02:59, 1.31s/it] 137it [03:00, 1.32s/it] 138it [03:02, 1.33s/it] 139it [03:03, 1.34s/it] 140it [03:05, 1.34s/it] 141it [03:06, 1.35s/it] 142it [03:07, 1.35s/it] 143it [03:09, 1.35s/it] 144it [03:10, 1.35s/it] 145it [03:11, 1.35s/it] 146it [03:13, 1.34s/it] 147it [03:14, 1.34s/it] 148it [03:15, 1.34s/it] 149it [03:17, 1.33s/it] 150it [03:18, 1.33s/it] 151it [03:19, 1.33s/it] 152it [03:21, 1.32s/it] 153it [03:22, 1.32s/it] 154it [03:23, 1.32s/it] 155it [03:25, 1.32s/it] 156it [03:26, 1.31s/it] 157it [03:27, 1.31s/it] 158it [03:28, 1.31s/it] 159it [03:30, 1.32s/it] 160it [03:31, 1.33s/it] 161it [03:33, 1.34s/it] 162it [03:34, 1.34s/it] 163it [03:35, 1.35s/it] 164it [03:37, 1.35s/it] 165it [03:38, 1.35s/it] 166it [03:39, 1.35s/it] 167it [03:41, 1.35s/it] 168it [03:42, 1.34s/it] 169it [03:43, 1.34s/it] 170it [03:45, 1.33s/it] 171it [03:46, 1.33s/it] 172it [03:47, 1.32s/it] 173it [03:49, 1.33s/it] 174it [03:50, 1.33s/it] 175it [03:51, 1.33s/it] 176it [03:53, 1.33s/it] 177it [03:54, 1.33s/it] 178it [03:55, 1.34s/it] 179it [03:57, 1.34s/it] 180it [03:58, 1.34s/it] 181it [03:59, 1.35s/it] 182it [04:01, 1.35s/it] 183it [04:02, 1.36s/it] 184it [04:03, 1.35s/it] 185it [04:05, 1.35s/it] 186it [04:06, 1.34s/it] 187it [04:07, 1.34s/it] 188it [04:09, 1.34s/it] 189it [04:10, 1.35s/it] 190it [04:11, 1.35s/it] 191it [04:13, 1.34s/it] 192it [04:14, 1.34s/it] 193it [04:15, 1.33s/it] 194it [04:17, 1.33s/it] 195it [04:18, 1.33s/it] 196it [04:19, 1.33s/it] 197it [04:21, 1.33s/it] 198it 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[08:02, 1.32s/it] 365it [08:04, 1.31s/it] 366it [08:05, 1.31s/it] 367it [08:06, 1.31s/it] 368it [08:07, 1.31s/it] 369it [08:09, 1.32s/it] 370it [08:10, 1.32s/it] 371it [08:11, 1.32s/it] 372it [08:13, 1.32s/it] 373it [08:14, 1.31s/it] 374it [08:15, 1.31s/it] 375it [08:17, 1.31s/it] 376it [08:18, 1.32s/it] 377it [08:19, 1.32s/it] 378it [08:21, 1.32s/it] 379it [08:22, 1.32s/it] 380it [08:23, 1.32s/it] 381it [08:25, 1.32s/it] 382it [08:26, 1.32s/it] 383it [08:27, 1.31s/it] 384it [08:29, 1.32s/it] 385it [08:30, 1.31s/it] 386it [08:31, 1.31s/it] 387it [08:32, 1.31s/it] 388it [08:34, 1.32s/it] 389it [08:35, 1.32s/it] 390it [08:36, 1.32s/it] 391it [08:38, 1.32s/it] 392it [08:39, 1.31s/it] 393it [08:40, 1.31s/it] 394it [08:42, 1.31s/it] 395it [08:43, 1.32s/it] 396it [08:44, 1.31s/it] 397it [08:46, 1.32s/it] 398it [08:47, 1.32s/it] 399it [08:48, 1.32s/it] 400it [08:50, 1.32s/it] 401it [08:51, 1.31s/it] 402it [08:52, 1.31s/it] 403it [08:54, 1.32s/it] 404it [08:55, 1.32s/it] 405it [08:56, 1.32s/it] 406it [08:58, 1.33s/it] 407it [08:59, 1.33s/it] 408it [09:00, 1.33s/it] 409it [09:02, 1.33s/it] 410it [09:03, 1.33s/it] 411it [09:04, 1.33s/it] 412it [09:06, 1.33s/it] 413it [09:07, 1.33s/it] 414it [09:08, 1.32s/it] 415it [09:10, 1.33s/it] 416it [09:11, 1.33s/it] 417it [09:12, 1.33s/it] 418it [09:14, 1.33s/it] 419it [09:15, 1.33s/it] 420it [09:16, 1.34s/it] 421it [09:18, 1.34s/it] 422it [09:19, 1.34s/it] 423it [09:20, 1.33s/it] 424it [09:22, 1.33s/it] 425it [09:23, 1.33s/it] 426it [09:24, 1.33s/it] 427it [09:26, 1.33s/it] 428it [09:27, 1.33s/it] 429it [09:28, 1.33s/it] 430it [09:30, 1.33s/it] 431it [09:31, 1.33s/it] 432it [09:32, 1.33s/it] 433it [09:34, 1.34s/it] 434it [09:35, 1.33s/it] 435it [09:36, 1.32s/it] 436it [09:37, 1.33s/it] 437it [09:39, 1.33s/it] 438it [09:40, 1.33s/it] 439it [09:42, 1.34s/it] 440it [09:43, 1.34s/it] 441it [09:44, 1.34s/it] 442it [09:46, 1.34s/it] 443it [09:47, 1.33s/it] 444it [09:48, 1.33s/it] 445it [09:50, 1.34s/it] 446it [09:51, 1.33s/it] 447it [09:52, 1.33s/it] 448it [09:54, 1.33s/it] 449it [09:55, 1.33s/it] 450it [09:56, 1.32s/it] 451it [09:57, 1.33s/it] 452it [09:59, 1.33s/it] 453it [10:00, 1.32s/it] 454it [10:01, 1.32s/it] 455it [10:03, 1.32s/it] 456it [10:04, 1.32s/it] 457it [10:05, 1.32s/it] 458it [10:07, 1.32s/it] 459it [10:08, 1.32s/it] 460it [10:09, 1.32s/it] 461it [10:11, 1.33s/it] 462it [10:12, 1.32s/it] 463it [10:13, 1.32s/it] 464it [10:15, 1.32s/it] 465it [10:16, 1.32s/it] 466it [10:17, 1.32s/it] 467it [10:19, 1.33s/it] 468it [10:20, 1.33s/it] 469it [10:21, 1.33s/it] 470it [10:23, 1.33s/it] 471it [10:24, 1.33s/it] 472it [10:25, 1.33s/it] 473it [10:27, 1.33s/it] 474it [10:28, 1.33s/it] 475it [10:29, 1.32s/it] 476it [10:31, 1.32s/it] 477it [10:32, 1.32s/it] 478it [10:33, 1.33s/it] 479it [10:35, 1.33s/it] 480it [10:36, 1.33s/it] 481it [10:37, 1.33s/it] 482it [10:39, 1.32s/it] 483it [10:40, 1.32s/it] 484it [10:41, 1.32s/it] 485it [10:43, 1.32s/it] 486it [10:44, 1.32s/it] 487it [10:45, 1.33s/it] 488it [10:47, 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[11:42, 1.33s/it] 531it [11:44, 1.33s/it] 532it [11:45, 1.33s/it] 533it [11:46, 1.33s/it] 534it [11:48, 1.33s/it] 535it [11:49, 1.33s/it] 536it [11:50, 1.33s/it] 537it [11:52, 1.32s/it] 538it [11:53, 1.32s/it] 539it [11:54, 1.32s/it] 540it [11:56, 1.32s/it] 541it [11:57, 1.32s/it] 542it [11:58, 1.32s/it] 543it [12:00, 1.33s/it] 544it [12:01, 1.32s/it] 545it [12:02, 1.33s/it] 546it [12:03, 1.32s/it] 547it [12:05, 1.33s/it] 548it [12:06, 1.33s/it] 549it [12:07, 1.32s/it] 550it [12:09, 1.33s/it] 551it [12:10, 1.33s/it] 552it [12:11, 1.33s/it] 553it [12:13, 1.34s/it] 554it [12:14, 1.34s/it] 555it [12:15, 1.33s/it] 556it [12:17, 1.33s/it] 557it [12:18, 1.33s/it] 558it [12:19, 1.33s/it] 559it [12:21, 1.33s/it] 560it [12:22, 1.32s/it] 561it [12:23, 1.32s/it] 562it [12:25, 1.32s/it] 563it [12:26, 1.32s/it] 564it [12:27, 1.32s/it] 565it [12:29, 1.33s/it] 566it [12:30, 1.32s/it] 567it [12:31, 1.32s/it] 568it [12:33, 1.32s/it] 569it [12:34, 1.33s/it] 570it [12:35, 1.33s/it] 571it [12:37, 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[20:53, 1.33s/it] 946it [20:54, 1.33s/it] 947it [20:56, 1.33s/it] 948it [20:57, 1.33s/it] 949it [20:58, 1.33s/it] 950it [21:00, 1.33s/it] 951it [21:01, 1.33s/it] 952it [21:02, 1.33s/it] 953it [21:04, 1.33s/it] 954it [21:05, 1.33s/it] 955it [21:06, 1.33s/it] 956it [21:08, 1.33s/it] 957it [21:09, 1.32s/it] 958it [21:10, 1.32s/it] 959it [21:12, 1.32s/it] 960it [21:13, 1.32s/it] 961it [21:14, 1.32s/it] 962it [21:16, 1.33s/it] 963it [21:17, 1.33s/it] 964it [21:18, 1.33s/it] 965it [21:20, 1.33s/it] 966it [21:21, 1.33s/it] 967it [21:22, 1.33s/it] 968it [21:24, 1.33s/it] 969it [21:25, 1.33s/it] 970it [21:26, 1.33s/it] 971it [21:28, 1.33s/it] 972it [21:29, 1.33s/it] 973it [21:30, 1.33s/it] 974it [21:32, 1.34s/it] 975it [21:33, 1.33s/it] 976it [21:34, 1.33s/it] 977it [21:36, 1.33s/it] 978it [21:37, 1.33s/it] 979it [21:38, 1.33s/it] 980it [21:40, 1.33s/it] 981it [21:41, 1.33s/it] 982it [21:42, 1.33s/it] 983it [21:43, 1.33s/it] 984it [21:45, 1.33s/it] 985it [21:46, 1.32s/it] 986it [21:47, 1.33s/it] 987it [21:49, 1.33s/it] 988it [21:50, 1.33s/it] 989it [21:51, 1.33s/it] 990it [21:53, 1.32s/it] 991it [21:54, 1.32s/it] 992it [21:55, 1.32s/it] 993it [21:57, 1.32s/it] 994it [21:58, 1.32s/it] 995it [21:59, 1.33s/it] 996it [22:01, 1.33s/it] 997it [22:02, 1.34s/it] 998it [22:03, 1.35s/it] 999it [22:05, 1.36s/it] 1000it [22:06, 1.36s/it] 1000it [22:06, 1.33s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:07.156759 diff --git a/chunked/d4-dock_078.csv.gz b/chunked/d4-dock_078.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..7c81c3d33a3b7e0a4f39ca5b1a7a1db92e5e45d4 --- /dev/null +++ b/chunked/d4-dock_078.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d657a00d3cb39e1f2311a1cf91ea8e9a233d3be6aef636fdd33d928aef000879 +size 34416845 diff --git a/chunked/d4-dock_078.log b/chunked/d4-dock_078.log new file mode 100644 index 0000000000000000000000000000000000000000..c66f15f519facc8518ec9ab8bfb5541e753b2c59 --- /dev/null +++ b/chunked/d4-dock_078.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.39s/it] 2it [00:02, 1.38s/it] 3it [00:04, 1.39s/it] 4it [00:05, 1.38s/it] 5it [00:06, 1.38s/it] 6it [00:08, 1.38s/it] 7it [00:09, 1.38s/it] 8it [00:11, 1.38s/it] 9it [00:12, 1.37s/it] 10it [00:13, 1.36s/it] 11it [00:15, 1.36s/it] 12it [00:16, 1.37s/it] 13it [00:17, 1.38s/it] 14it [00:19, 1.38s/it] 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[22:29, 1.40s/it] 974it [22:30, 1.40s/it] 975it [22:31, 1.40s/it] 976it [22:33, 1.40s/it] 977it [22:34, 1.40s/it] 978it [22:36, 1.39s/it] 979it [22:37, 1.39s/it] 980it [22:38, 1.38s/it] 981it [22:40, 1.37s/it] 982it [22:41, 1.38s/it] 983it [22:42, 1.38s/it] 984it [22:44, 1.39s/it] 985it [22:45, 1.39s/it] 986it [22:47, 1.39s/it] 987it [22:48, 1.38s/it] 988it [22:49, 1.38s/it] 989it [22:51, 1.38s/it] 990it [22:52, 1.38s/it] 991it [22:54, 1.39s/it] 992it [22:55, 1.40s/it] 993it [22:56, 1.40s/it] 994it [22:58, 1.39s/it] 995it [22:59, 1.38s/it] 996it [23:00, 1.38s/it] 997it [23:02, 1.38s/it] 998it [23:03, 1.39s/it] 999it [23:05, 1.39s/it] 1000it [23:06, 1.39s/it] 1000it [23:06, 1.39s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:06.992022 diff --git a/chunked/d4-dock_079.csv.gz b/chunked/d4-dock_079.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..83b9dd1248af47fd79a2e61e4a7d3b35cdf3657c --- /dev/null +++ b/chunked/d4-dock_079.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ea8328ec93812d6abc7a13eb67fd07e30809bc56086a40a98a9cfb07773f527 +size 36349798 diff --git a/chunked/d4-dock_079.log b/chunked/d4-dock_079.log new file mode 100644 index 0000000000000000000000000000000000000000..c0096896d041c2c51f22e0df93b6216a460412e0 --- /dev/null +++ b/chunked/d4-dock_079.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.45s/it] 2it 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[20:30, 1.39s/it] 879it [20:31, 1.39s/it] 880it [20:33, 1.38s/it] 881it [20:34, 1.38s/it] 882it [20:35, 1.38s/it] 883it [20:37, 1.37s/it] 884it [20:38, 1.38s/it] 885it [20:40, 1.38s/it] 886it [20:41, 1.39s/it] 887it [20:42, 1.38s/it] 888it [20:44, 1.38s/it] 889it [20:45, 1.37s/it] 890it [20:46, 1.38s/it] 891it [20:48, 1.38s/it] 892it [20:49, 1.38s/it] 893it [20:51, 1.38s/it] 894it [20:52, 1.38s/it] 895it [20:53, 1.38s/it] 896it [20:55, 1.39s/it] 897it [20:56, 1.38s/it] 898it [20:58, 1.38s/it] 899it [20:59, 1.39s/it] 900it [21:00, 1.40s/it] 901it [21:02, 1.40s/it] 902it [21:03, 1.40s/it] 903it [21:05, 1.39s/it] 904it [21:06, 1.39s/it] 905it [21:07, 1.39s/it] 906it [21:09, 1.39s/it] 907it [21:10, 1.39s/it] 908it [21:11, 1.40s/it] 909it [21:13, 1.40s/it] 910it [21:14, 1.40s/it] 911it [21:16, 1.39s/it] 912it [21:17, 1.39s/it] 913it [21:18, 1.39s/it] 914it [21:20, 1.39s/it] 915it [21:21, 1.39s/it] 916it [21:23, 1.40s/it] 917it [21:24, 1.39s/it] 918it [21:25, 1.40s/it] 919it [21:27, 1.40s/it] 920it [21:28, 1.40s/it] 921it [21:30, 1.39s/it] 922it [21:31, 1.39s/it] 923it [21:32, 1.38s/it] 924it [21:34, 1.38s/it] 925it [21:35, 1.38s/it] 926it [21:37, 1.39s/it] 927it [21:38, 1.38s/it] 928it [21:39, 1.38s/it] 929it [21:41, 1.38s/it] 930it [21:42, 1.39s/it] 931it [21:43, 1.38s/it] 932it [21:45, 1.38s/it] 933it [21:46, 1.38s/it] 934it [21:48, 1.38s/it] 935it [21:49, 1.39s/it] 936it [21:50, 1.38s/it] 937it [21:52, 1.39s/it] 938it [21:53, 1.39s/it] 939it [21:55, 1.39s/it] 940it [21:56, 1.39s/it] 941it [21:57, 1.39s/it] 942it [21:59, 1.40s/it] 943it [22:00, 1.40s/it] 944it [22:02, 1.40s/it] 945it [22:03, 1.38s/it] 946it [22:04, 1.37s/it] 947it [22:06, 1.37s/it] 948it [22:07, 1.38s/it] 949it [22:08, 1.37s/it] 950it [22:10, 1.38s/it] 951it [22:11, 1.37s/it] 952it [22:12, 1.37s/it] 953it [22:14, 1.38s/it] 954it [22:15, 1.38s/it] 955it [22:17, 1.39s/it] 956it [22:18, 1.39s/it] 957it [22:19, 1.39s/it] 958it [22:21, 1.38s/it] 959it [22:22, 1.38s/it] 960it [22:24, 1.39s/it] 961it [22:25, 1.39s/it] 962it [22:26, 1.39s/it] 963it [22:28, 1.37s/it] 964it [22:29, 1.35s/it] 965it [22:30, 1.36s/it] 966it [22:32, 1.36s/it] 967it [22:33, 1.35s/it] 968it [22:34, 1.36s/it] 969it [22:36, 1.37s/it] 970it [22:37, 1.37s/it] 971it [22:39, 1.36s/it] 972it [22:40, 1.35s/it] 973it [22:41, 1.36s/it] 974it [22:43, 1.36s/it] 975it [22:44, 1.37s/it] 976it [22:45, 1.35s/it] 977it [22:47, 1.35s/it] 978it [22:48, 1.33s/it] 979it [22:49, 1.34s/it] 980it [22:51, 1.34s/it] 981it [22:52, 1.35s/it] 982it [22:53, 1.36s/it] 983it [22:55, 1.36s/it] 984it [22:56, 1.37s/it] 985it [22:58, 1.37s/it] 986it [22:59, 1.38s/it] 987it [23:00, 1.38s/it] 988it [23:02, 1.38s/it] 989it [23:03, 1.38s/it] 990it [23:04, 1.39s/it] 991it [23:06, 1.37s/it] 992it [23:07, 1.36s/it] 993it [23:09, 1.37s/it] 994it [23:10, 1.37s/it] 995it [23:11, 1.38s/it] 996it [23:13, 1.38s/it] 997it [23:14, 1.37s/it] 998it [23:15, 1.37s/it] 999it [23:17, 1.36s/it] 1000it [23:18, 1.35s/it] 1000it [23:18, 1.40s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:19.057149 diff --git a/chunked/d4-dock_080.csv.gz b/chunked/d4-dock_080.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..32038a0d7602680053685eb8e044e7b3e1a761b8 --- /dev/null +++ b/chunked/d4-dock_080.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a2ecf6857e10898d1cbf24530fa784a6b55575d5d17a3892d6fbd576ab36ff27 +size 32677224 diff --git a/chunked/d4-dock_080.log b/chunked/d4-dock_080.log new file mode 100644 index 0000000000000000000000000000000000000000..c263c8524278d426cbc7b59261708f465140f8d3 --- /dev/null +++ b/chunked/d4-dock_080.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.37s/it] 4it [00:05, 1.38s/it] 5it [00:06, 1.39s/it] 6it [00:08, 1.38s/it] 7it [00:09, 1.39s/it] 8it [00:11, 1.39s/it] 9it [00:12, 1.37s/it] 10it [00:13, 1.37s/it] 11it [00:15, 1.38s/it] 12it [00:16, 1.36s/it] 13it [00:17, 1.36s/it] 14it [00:19, 1.37s/it] 15it [00:20, 1.37s/it] 16it [00:21, 1.37s/it] 17it [00:23, 1.38s/it] 18it [00:24, 1.38s/it] 19it [00:26, 1.38s/it] 20it [00:27, 1.37s/it] 21it [00:28, 1.37s/it] 22it [00:30, 1.37s/it] 23it [00:31, 1.37s/it] 24it [00:32, 1.37s/it] 25it [00:34, 1.36s/it] 26it [00:35, 1.35s/it] 27it [00:36, 1.35s/it] 28it [00:38, 1.35s/it] 29it [00:39, 1.36s/it] 30it [00:41, 1.36s/it] 31it [00:42, 1.37s/it] 32it [00:43, 1.37s/it] 33it 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[21:51, 1.42s/it] 950it [21:53, 1.43s/it] 951it [21:54, 1.42s/it] 952it [21:55, 1.43s/it] 953it [21:57, 1.43s/it] 954it [21:58, 1.43s/it] 955it [22:00, 1.42s/it] 956it [22:01, 1.42s/it] 957it [22:02, 1.41s/it] 958it [22:04, 1.40s/it] 959it [22:05, 1.40s/it] 960it [22:07, 1.40s/it] 961it [22:08, 1.40s/it] 962it [22:09, 1.40s/it] 963it [22:11, 1.40s/it] 964it [22:12, 1.40s/it] 965it [22:14, 1.40s/it] 966it [22:15, 1.40s/it] 967it [22:16, 1.40s/it] 968it [22:18, 1.41s/it] 969it [22:19, 1.41s/it] 970it [22:21, 1.42s/it] 971it [22:22, 1.41s/it] 972it [22:23, 1.41s/it] 973it [22:25, 1.39s/it] 974it [22:26, 1.38s/it] 975it [22:28, 1.38s/it] 976it [22:29, 1.37s/it] 977it [22:30, 1.37s/it] 978it [22:32, 1.37s/it] 979it [22:33, 1.37s/it] 980it [22:34, 1.37s/it] 981it [22:36, 1.37s/it] 982it [22:37, 1.36s/it] 983it [22:38, 1.36s/it] 984it [22:40, 1.37s/it] 985it [22:41, 1.38s/it] 986it [22:43, 1.38s/it] 987it [22:44, 1.39s/it] 988it [22:45, 1.40s/it] 989it [22:47, 1.39s/it] 990it [22:48, 1.39s/it] 991it [22:50, 1.39s/it] 992it [22:51, 1.38s/it] 993it [22:52, 1.38s/it] 994it [22:54, 1.38s/it] 995it [22:55, 1.38s/it] 996it [22:57, 1.38s/it] 997it [22:58, 1.38s/it] 998it [22:59, 1.37s/it] 999it [23:01, 1.37s/it] 1000it [23:02, 1.37s/it] 1000it [23:02, 1.38s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:02.952996 diff --git a/chunked/d4-dock_081.csv.gz b/chunked/d4-dock_081.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..88ffa83537762f5ab112f05e6b1bca6a04517b19 --- /dev/null +++ b/chunked/d4-dock_081.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f3c0f51285d712b021df5647118513b730b991db27b5d08671a30348dcceeeaa +size 32953406 diff --git a/chunked/d4-dock_081.log b/chunked/d4-dock_081.log new file mode 100644 index 0000000000000000000000000000000000000000..39a3173b46e2e5e43d681ed5da627b57f06390db --- /dev/null +++ b/chunked/d4-dock_081.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.36s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.36s/it] 4it [00:05, 1.35s/it] 5it [00:06, 1.35s/it] 6it [00:08, 1.35s/it] 7it [00:09, 1.34s/it] 8it [00:10, 1.35s/it] 9it [00:12, 1.36s/it] 10it [00:13, 1.36s/it] 11it [00:14, 1.36s/it] 12it [00:16, 1.37s/it] 13it [00:17, 1.37s/it] 14it [00:19, 1.36s/it] 15it [00:20, 1.36s/it] 16it [00:21, 1.36s/it] 17it [00:23, 1.36s/it] 18it [00:24, 1.36s/it] 19it [00:25, 1.36s/it] 20it [00:27, 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[21:24, 1.39s/it] 938it [21:26, 1.40s/it] 939it [21:27, 1.41s/it] 940it [21:28, 1.41s/it] 941it [21:30, 1.40s/it] 942it [21:31, 1.40s/it] 943it [21:32, 1.39s/it] 944it [21:34, 1.38s/it] 945it [21:35, 1.38s/it] 946it [21:37, 1.39s/it] 947it [21:38, 1.38s/it] 948it [21:39, 1.38s/it] 949it [21:41, 1.39s/it] 950it [21:42, 1.38s/it] 951it [21:43, 1.37s/it] 952it [21:45, 1.37s/it] 953it [21:46, 1.37s/it] 954it [21:48, 1.37s/it] 955it [21:49, 1.35s/it] 956it [21:50, 1.34s/it] 957it [21:52, 1.35s/it] 958it [21:53, 1.35s/it] 959it [21:54, 1.36s/it] 960it [21:56, 1.38s/it] 961it [21:57, 1.38s/it] 962it [21:58, 1.38s/it] 963it [22:00, 1.36s/it] 964it [22:01, 1.35s/it] 965it [22:02, 1.34s/it] 966it [22:04, 1.33s/it] 967it [22:05, 1.33s/it] 968it [22:06, 1.34s/it] 969it [22:08, 1.34s/it] 970it [22:09, 1.35s/it] 971it [22:11, 1.36s/it] 972it [22:12, 1.36s/it] 973it [22:13, 1.37s/it] 974it [22:15, 1.37s/it] 975it [22:16, 1.37s/it] 976it [22:17, 1.38s/it] 977it [22:19, 1.38s/it] 978it [22:20, 1.37s/it] 979it [22:22, 1.38s/it] 980it [22:23, 1.38s/it] 981it [22:24, 1.38s/it] 982it [22:26, 1.39s/it] 983it [22:27, 1.39s/it] 984it [22:29, 1.39s/it] 985it [22:30, 1.39s/it] 986it [22:31, 1.39s/it] 987it [22:33, 1.39s/it] 988it [22:34, 1.39s/it] 989it [22:36, 1.39s/it] 990it [22:37, 1.39s/it] 991it [22:38, 1.39s/it] 992it [22:40, 1.39s/it] 993it [22:41, 1.39s/it] 994it [22:42, 1.38s/it] 995it [22:44, 1.38s/it] 996it [22:45, 1.39s/it] 997it [22:47, 1.40s/it] 998it [22:48, 1.41s/it] 999it [22:49, 1.40s/it] 1000it [22:51, 1.40s/it] 1000it [22:51, 1.37s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:51.873393 diff --git a/chunked/d4-dock_082.csv.gz b/chunked/d4-dock_082.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..e997669cdad079c75f352b0c22bcc1c96670a462 --- /dev/null +++ b/chunked/d4-dock_082.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:694213e8c9167f2202a925fb79b3c203146668036d3bd0a641a834965ba77588 +size 33842696 diff --git a/chunked/d4-dock_082.log b/chunked/d4-dock_082.log new file mode 100644 index 0000000000000000000000000000000000000000..91e450ebed29cd5af1178b15ee7a69707a8b98e6 --- /dev/null +++ b/chunked/d4-dock_082.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.44s/it] 2it [00:02, 1.42s/it] 3it [00:04, 1.40s/it] 4it [00:05, 1.39s/it] 5it [00:06, 1.37s/it] 6it [00:08, 1.37s/it] 7it 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1.37s/it] 966it [22:13, 1.38s/it] 967it [22:14, 1.39s/it] 968it [22:16, 1.38s/it] 969it [22:17, 1.38s/it] 970it [22:18, 1.39s/it] 971it [22:20, 1.39s/it] 972it [22:21, 1.40s/it] 973it [22:23, 1.40s/it] 974it [22:24, 1.40s/it] 975it [22:25, 1.40s/it] 976it [22:27, 1.39s/it] 977it [22:28, 1.39s/it] 978it [22:30, 1.38s/it] 979it [22:31, 1.37s/it] 980it [22:32, 1.38s/it] 981it [22:34, 1.39s/it] 982it [22:35, 1.39s/it] 983it [22:36, 1.38s/it] 984it [22:38, 1.38s/it] 985it [22:39, 1.39s/it] 986it [22:41, 1.38s/it] 987it [22:42, 1.38s/it] 988it [22:43, 1.38s/it] 989it [22:45, 1.39s/it] 990it [22:46, 1.38s/it] 991it [22:47, 1.37s/it] 992it [22:49, 1.38s/it] 993it [22:50, 1.38s/it] 994it [22:52, 1.36s/it] 995it [22:53, 1.36s/it] 996it [22:54, 1.37s/it] 997it [22:56, 1.37s/it] 998it [22:57, 1.37s/it] 999it [22:58, 1.37s/it] 1000it [23:00, 1.37s/it] 1000it [23:00, 1.38s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:00.729383 diff --git a/chunked/d4-dock_083.csv.gz b/chunked/d4-dock_083.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..660a49248608473e87da054453246c2e6b2106dd --- /dev/null +++ b/chunked/d4-dock_083.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:17319017cd2f55a7c6bbcbe72cb8bae5a44396ae3cb9be300721b1df9437c0d7 +size 33641494 diff --git a/chunked/d4-dock_083.log b/chunked/d4-dock_083.log new file mode 100644 index 0000000000000000000000000000000000000000..45916f422dae0f3bc3cd7c57c364f1fd758c19fc --- /dev/null +++ b/chunked/d4-dock_083.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.38s/it] 3it [00:04, 1.39s/it] 4it [00:05, 1.41s/it] 5it [00:06, 1.41s/it] 6it [00:08, 1.40s/it] 7it [00:09, 1.40s/it] 8it [00:11, 1.40s/it] 9it [00:12, 1.40s/it] 10it [00:13, 1.40s/it] 11it [00:15, 1.39s/it] 12it [00:16, 1.39s/it] 13it [00:18, 1.39s/it] 14it [00:19, 1.39s/it] 15it [00:20, 1.38s/it] 16it [00:22, 1.38s/it] 17it [00:23, 1.38s/it] 18it [00:25, 1.39s/it] 19it [00:26, 1.39s/it] 20it [00:27, 1.39s/it] 21it [00:29, 1.38s/it] 22it [00:30, 1.38s/it] 23it [00:31, 1.39s/it] 24it [00:33, 1.39s/it] 25it [00:34, 1.39s/it] 26it [00:36, 1.39s/it] 27it [00:37, 1.39s/it] 28it [00:38, 1.39s/it] 29it [00:40, 1.38s/it] 30it [00:41, 1.38s/it] 31it [00:43, 1.38s/it] 32it [00:44, 1.39s/it] 33it [00:45, 1.39s/it] 34it [00:47, 1.38s/it] 35it [00:48, 1.38s/it] 36it [00:50, 1.39s/it] 37it [00:51, 1.40s/it] 38it 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[21:57, 1.38s/it] 955it [21:58, 1.39s/it] 956it [22:00, 1.38s/it] 957it [22:01, 1.38s/it] 958it [22:02, 1.37s/it] 959it [22:04, 1.37s/it] 960it [22:05, 1.37s/it] 961it [22:06, 1.38s/it] 962it [22:08, 1.38s/it] 963it [22:09, 1.38s/it] 964it [22:11, 1.38s/it] 965it [22:12, 1.38s/it] 966it [22:13, 1.39s/it] 967it [22:15, 1.39s/it] 968it [22:16, 1.39s/it] 969it [22:17, 1.38s/it] 970it [22:19, 1.39s/it] 971it [22:20, 1.39s/it] 972it [22:22, 1.38s/it] 973it [22:23, 1.39s/it] 974it [22:24, 1.39s/it] 975it [22:26, 1.38s/it] 976it [22:27, 1.38s/it] 977it [22:29, 1.37s/it] 978it [22:30, 1.37s/it] 979it [22:31, 1.36s/it] 980it [22:33, 1.36s/it] 981it [22:34, 1.37s/it] 982it [22:35, 1.37s/it] 983it [22:37, 1.36s/it] 984it [22:38, 1.36s/it] 985it [22:39, 1.36s/it] 986it [22:41, 1.36s/it] 987it [22:42, 1.38s/it] 988it [22:44, 1.37s/it] 989it [22:45, 1.38s/it] 990it [22:46, 1.38s/it] 991it [22:48, 1.38s/it] 992it [22:49, 1.38s/it] 993it [22:50, 1.38s/it] 994it [22:52, 1.38s/it] 995it [22:53, 1.38s/it] 996it [22:55, 1.38s/it] 997it [22:56, 1.38s/it] 998it [22:57, 1.37s/it] 999it [22:59, 1.38s/it] 1000it [23:00, 1.38s/it] 1000it [23:00, 1.38s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:01.089792 diff --git a/chunked/d4-dock_084.csv.gz b/chunked/d4-dock_084.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..40c6a778a68170cf8f70d40175f5ab4e592faecf --- /dev/null +++ b/chunked/d4-dock_084.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ac9f87a6f42f9af5e1ebee4936ea522d294781810735ec3e0cc240fd4f2d0b71 +size 35266210 diff --git a/chunked/d4-dock_084.log b/chunked/d4-dock_084.log new file mode 100644 index 0000000000000000000000000000000000000000..dd7f08a259baad57ee0681b672cec1e5c6496249 --- /dev/null +++ b/chunked/d4-dock_084.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.39s/it] 2it [00:02, 1.38s/it] 3it [00:04, 1.38s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.37s/it] 6it [00:08, 1.38s/it] 7it [00:09, 1.37s/it] 8it [00:10, 1.37s/it] 9it [00:12, 1.37s/it] 10it [00:13, 1.37s/it] 11it [00:15, 1.37s/it] 12it [00:16, 1.38s/it] 13it [00:17, 1.38s/it] 14it [00:19, 1.38s/it] 15it [00:20, 1.38s/it] 16it [00:21, 1.38s/it] 17it [00:23, 1.37s/it] 18it [00:24, 1.38s/it] 19it [00:26, 1.38s/it] 20it [00:27, 1.39s/it] 21it [00:28, 1.38s/it] 22it [00:30, 1.39s/it] 23it [00:31, 1.40s/it] 24it [00:33, 1.40s/it] 25it [00:34, 1.39s/it] 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[21:48, 1.38s/it] 943it [21:50, 1.39s/it] 944it [21:51, 1.38s/it] 945it [21:52, 1.38s/it] 946it [21:54, 1.37s/it] 947it [21:55, 1.38s/it] 948it [21:57, 1.38s/it] 949it [21:58, 1.39s/it] 950it [21:59, 1.39s/it] 951it [22:01, 1.40s/it] 952it [22:02, 1.40s/it] 953it [22:04, 1.40s/it] 954it [22:05, 1.39s/it] 955it [22:06, 1.40s/it] 956it [22:08, 1.41s/it] 957it [22:09, 1.41s/it] 958it [22:11, 1.41s/it] 959it [22:12, 1.40s/it] 960it [22:13, 1.39s/it] 961it [22:15, 1.38s/it] 962it [22:16, 1.38s/it] 963it [22:17, 1.38s/it] 964it [22:19, 1.38s/it] 965it [22:20, 1.38s/it] 966it [22:22, 1.36s/it] 967it [22:23, 1.37s/it] 968it [22:24, 1.37s/it] 969it [22:26, 1.39s/it] 970it [22:27, 1.38s/it] 971it [22:29, 1.39s/it] 972it [22:30, 1.40s/it] 973it [22:31, 1.39s/it] 974it [22:33, 1.38s/it] 975it [22:34, 1.38s/it] 976it [22:35, 1.37s/it] 977it [22:37, 1.38s/it] 978it [22:38, 1.38s/it] 979it [22:40, 1.39s/it] 980it [22:41, 1.38s/it] 981it [22:42, 1.38s/it] 982it [22:44, 1.40s/it] 983it [22:45, 1.40s/it] 984it [22:47, 1.40s/it] 985it [22:48, 1.40s/it] 986it [22:49, 1.39s/it] 987it [22:51, 1.38s/it] 988it [22:52, 1.38s/it] 989it [22:53, 1.37s/it] 990it [22:55, 1.37s/it] 991it [22:56, 1.38s/it] 992it [22:58, 1.38s/it] 993it [22:59, 1.39s/it] 994it [23:00, 1.39s/it] 995it [23:02, 1.39s/it] 996it [23:03, 1.38s/it] 997it [23:05, 1.39s/it] 998it [23:06, 1.38s/it] 999it [23:07, 1.37s/it] 1000it [23:09, 1.37s/it] 1000it [23:09, 1.39s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:09.629472 diff --git a/chunked/d4-dock_085.csv.gz b/chunked/d4-dock_085.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..4945616234b8851078c9bb134c62892b0703095a --- /dev/null +++ b/chunked/d4-dock_085.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:22fc2211acff59c019c21aee91d304476b320d64372b24986de70585e3777318 +size 35531560 diff --git a/chunked/d4-dock_085.log b/chunked/d4-dock_085.log new file mode 100644 index 0000000000000000000000000000000000000000..10d6ffb1e69ac7fba83f5a461eaa7f2bbe6f01ab --- /dev/null +++ b/chunked/d4-dock_085.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.38s/it] 3it [00:04, 1.37s/it] 4it [00:05, 1.38s/it] 5it [00:06, 1.37s/it] 6it [00:08, 1.37s/it] 7it [00:09, 1.37s/it] 8it [00:10, 1.36s/it] 9it [00:12, 1.37s/it] 10it [00:13, 1.36s/it] 11it [00:15, 1.36s/it] 12it [00:16, 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[21:29, 1.40s/it] 930it [21:30, 1.39s/it] 931it [21:32, 1.38s/it] 932it [21:33, 1.38s/it] 933it [21:34, 1.37s/it] 934it [21:36, 1.37s/it] 935it [21:37, 1.37s/it] 936it [21:38, 1.37s/it] 937it [21:40, 1.37s/it] 938it [21:41, 1.38s/it] 939it [21:43, 1.38s/it] 940it [21:44, 1.38s/it] 941it [21:45, 1.38s/it] 942it [21:47, 1.38s/it] 943it [21:48, 1.38s/it] 944it [21:49, 1.40s/it] 945it [21:51, 1.40s/it] 946it [21:52, 1.41s/it] 947it [21:54, 1.41s/it] 948it [21:55, 1.40s/it] 949it [21:56, 1.39s/it] 950it [21:58, 1.38s/it] 951it [21:59, 1.37s/it] 952it [22:01, 1.37s/it] 953it [22:02, 1.37s/it] 954it [22:03, 1.37s/it] 955it [22:05, 1.37s/it] 956it [22:06, 1.38s/it] 957it [22:07, 1.38s/it] 958it [22:09, 1.38s/it] 959it [22:10, 1.39s/it] 960it [22:12, 1.38s/it] 961it [22:13, 1.38s/it] 962it [22:14, 1.39s/it] 963it [22:16, 1.39s/it] 964it [22:17, 1.39s/it] 965it [22:19, 1.39s/it] 966it [22:20, 1.40s/it] 967it [22:21, 1.39s/it] 968it [22:23, 1.39s/it] 969it [22:24, 1.38s/it] 970it [22:25, 1.37s/it] 971it [22:27, 1.36s/it] 972it [22:28, 1.36s/it] 973it [22:30, 1.36s/it] 974it [22:31, 1.36s/it] 975it [22:32, 1.36s/it] 976it [22:34, 1.36s/it] 977it [22:35, 1.36s/it] 978it [22:36, 1.37s/it] 979it [22:38, 1.37s/it] 980it [22:39, 1.38s/it] 981it [22:40, 1.38s/it] 982it [22:42, 1.39s/it] 983it [22:43, 1.39s/it] 984it [22:45, 1.38s/it] 985it [22:46, 1.39s/it] 986it [22:47, 1.39s/it] 987it [22:49, 1.39s/it] 988it [22:50, 1.40s/it] 989it [22:52, 1.40s/it] 990it [22:53, 1.41s/it] 991it [22:54, 1.40s/it] 992it [22:56, 1.39s/it] 993it [22:57, 1.39s/it] 994it [22:59, 1.38s/it] 995it [23:00, 1.38s/it] 996it [23:01, 1.38s/it] 997it [23:03, 1.38s/it] 998it [23:04, 1.37s/it] 999it [23:05, 1.37s/it] 1000it [23:07, 1.38s/it] 1000it [23:07, 1.39s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:07.808526 diff --git a/chunked/d4-dock_086.csv.gz b/chunked/d4-dock_086.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..9e0a078e8cf99768adfc5209a25b0bc65eea9425 --- /dev/null +++ b/chunked/d4-dock_086.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a90e8edcbe6b4851fbf35af23a251edf43d866e2cb38f5464e034e132d554379 +size 35751470 diff --git a/chunked/d4-dock_086.log b/chunked/d4-dock_086.log new file mode 100644 index 0000000000000000000000000000000000000000..aeab48f007e911e06231a97efefc75c72dbef7e7 --- /dev/null +++ b/chunked/d4-dock_086.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:02, 1.40s/it] 3it [00:04, 1.40s/it] 4it [00:05, 1.40s/it] 5it [00:07, 1.41s/it] 6it [00:08, 1.40s/it] 7it [00:09, 1.41s/it] 8it [00:11, 1.41s/it] 9it [00:12, 1.41s/it] 10it [00:14, 1.41s/it] 11it [00:15, 1.41s/it] 12it [00:16, 1.40s/it] 13it [00:18, 1.39s/it] 14it [00:19, 1.38s/it] 15it [00:20, 1.38s/it] 16it [00:22, 1.38s/it] 17it [00:23, 1.37s/it] 18it [00:25, 1.37s/it] 19it [00:26, 1.37s/it] 20it [00:27, 1.38s/it] 21it [00:29, 1.38s/it] 22it [00:30, 1.37s/it] 23it [00:31, 1.38s/it] 24it [00:33, 1.39s/it] 25it [00:34, 1.38s/it] 26it [00:36, 1.39s/it] 27it [00:37, 1.40s/it] 28it [00:38, 1.40s/it] 29it [00:40, 1.40s/it] 30it [00:41, 1.40s/it] 31it [00:43, 1.39s/it] 32it [00:44, 1.38s/it] 33it [00:45, 1.37s/it] 34it [00:47, 1.37s/it] 35it [00:48, 1.37s/it] 36it [00:49, 1.37s/it] 37it [00:51, 1.36s/it] 38it [00:52, 1.36s/it] 39it [00:54, 1.37s/it] 40it [00:55, 1.38s/it] 41it [00:56, 1.38s/it] 42it [00:58, 1.38s/it] 43it [00:59, 1.39s/it] 44it [01:00, 1.39s/it] 45it [01:02, 1.39s/it] 46it [01:03, 1.40s/it] 47it [01:05, 1.41s/it] 48it [01:06, 1.41s/it] 49it [01:08, 1.41s/it] 50it [01:09, 1.39s/it] 51it [01:10, 1.38s/it] 52it [01:12, 1.37s/it] 53it [01:13, 1.37s/it] 54it [01:14, 1.37s/it] 55it [01:16, 1.37s/it] 56it [01:17, 1.36s/it] 57it [01:18, 1.37s/it] 58it [01:20, 1.37s/it] 59it [01:21, 1.37s/it] 60it [01:23, 1.37s/it] 61it [01:24, 1.38s/it] 62it [01:25, 1.39s/it] 63it [01:27, 1.40s/it] 64it [01:28, 1.40s/it] 65it [01:30, 1.40s/it] 66it [01:31, 1.41s/it] 67it [01:32, 1.41s/it] 68it [01:34, 1.39s/it] 69it [01:35, 1.38s/it] 70it [01:36, 1.37s/it] 71it [01:38, 1.36s/it] 72it [01:39, 1.37s/it] 73it [01:41, 1.37s/it] 74it [01:42, 1.38s/it] 75it [01:43, 1.40s/it] 76it [01:45, 1.41s/it] 77it [01:46, 1.40s/it] 78it [01:48, 1.38s/it] 79it [01:49, 1.37s/it] 80it [01:50, 1.38s/it] 81it [01:52, 1.39s/it] 82it [01:53, 1.38s/it] 83it [01:54, 1.37s/it] 84it [01:56, 1.37s/it] 85it 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1.38s/it] 999it [22:49, 1.38s/it] 1000it [22:50, 1.38s/it] 1000it [22:50, 1.37s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:50.852631 diff --git a/chunked/d4-dock_087.csv.gz b/chunked/d4-dock_087.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..61a13bcd6723c4a894abf2ca151692b5bdcb1b12 --- /dev/null +++ b/chunked/d4-dock_087.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a55729882b3bd46752e895dce0ca53974152a508f81a1574cdeee71756843781 +size 36915969 diff --git a/chunked/d4-dock_087.log b/chunked/d4-dock_087.log new file mode 100644 index 0000000000000000000000000000000000000000..9c40dd0041f1c7bfa68ebc5b15a063978b5ac34d --- /dev/null +++ b/chunked/d4-dock_087.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.41s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.36s/it] 4it [00:05, 1.36s/it] 5it [00:06, 1.35s/it] 6it [00:08, 1.34s/it] 7it [00:09, 1.33s/it] 8it [00:10, 1.33s/it] 9it [00:12, 1.34s/it] 10it [00:13, 1.34s/it] 11it [00:14, 1.34s/it] 12it [00:16, 1.34s/it] 13it [00:17, 1.34s/it] 14it [00:18, 1.35s/it] 15it [00:20, 1.35s/it] 16it [00:21, 1.34s/it] 17it [00:22, 1.34s/it] 18it [00:24, 1.34s/it] 19it [00:25, 1.36s/it] 20it [00:26, 1.36s/it] 21it [00:28, 1.37s/it] 22it [00:29, 1.37s/it] 23it [00:31, 1.38s/it] 24it [00:32, 1.38s/it] 25it [00:33, 1.37s/it] 26it [00:35, 1.36s/it] 27it [00:36, 1.35s/it] 28it [00:37, 1.36s/it] 29it 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[21:34, 1.38s/it] 946it [21:35, 1.38s/it] 947it [21:36, 1.37s/it] 948it [21:38, 1.37s/it] 949it [21:39, 1.37s/it] 950it [21:40, 1.36s/it] 951it [21:42, 1.35s/it] 952it [21:43, 1.35s/it] 953it [21:45, 1.35s/it] 954it [21:46, 1.35s/it] 955it [21:47, 1.36s/it] 956it [21:49, 1.35s/it] 957it [21:50, 1.35s/it] 958it [21:51, 1.36s/it] 959it [21:53, 1.35s/it] 960it [21:54, 1.34s/it] 961it [21:55, 1.34s/it] 962it [21:57, 1.34s/it] 963it [21:58, 1.34s/it] 964it [21:59, 1.34s/it] 965it [22:01, 1.34s/it] 966it [22:02, 1.33s/it] 967it [22:03, 1.33s/it] 968it [22:05, 1.34s/it] 969it [22:06, 1.34s/it] 970it [22:07, 1.35s/it] 971it [22:09, 1.35s/it] 972it [22:10, 1.36s/it] 973it [22:11, 1.36s/it] 974it [22:13, 1.37s/it] 975it [22:14, 1.37s/it] 976it [22:16, 1.37s/it] 977it [22:17, 1.37s/it] 978it [22:18, 1.36s/it] 979it [22:20, 1.35s/it] 980it [22:21, 1.34s/it] 981it [22:22, 1.34s/it] 982it [22:24, 1.34s/it] 983it [22:25, 1.34s/it] 984it [22:26, 1.34s/it] 985it [22:28, 1.34s/it] 986it [22:29, 1.34s/it] 987it [22:30, 1.35s/it] 988it [22:32, 1.34s/it] 989it [22:33, 1.34s/it] 990it [22:34, 1.33s/it] 991it [22:36, 1.33s/it] 992it [22:37, 1.33s/it] 993it [22:38, 1.33s/it] 994it [22:40, 1.33s/it] 995it [22:41, 1.33s/it] 996it [22:42, 1.34s/it] 997it [22:44, 1.34s/it] 998it [22:45, 1.33s/it] 999it [22:46, 1.33s/it] 1000it [22:48, 1.33s/it] 1000it [22:48, 1.37s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:48.609308 diff --git a/chunked/d4-dock_088.csv.gz b/chunked/d4-dock_088.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..415ef1a5c7ede29510cb25720263e0cad1c3a423 --- /dev/null +++ b/chunked/d4-dock_088.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8a214d8db1cd9624ba779e46630f8eb7865ac3b3231689e4c18b878083fc26e7 +size 37192118 diff --git a/chunked/d4-dock_088.log b/chunked/d4-dock_088.log new file mode 100644 index 0000000000000000000000000000000000000000..8ec59df6ff0038dc64fd623488e065d95a5cc002 --- /dev/null +++ b/chunked/d4-dock_088.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.40s/it] 2it [00:02, 1.40s/it] 3it [00:04, 1.41s/it] 4it [00:05, 1.41s/it] 5it [00:07, 1.40s/it] 6it [00:08, 1.40s/it] 7it [00:09, 1.38s/it] 8it [00:11, 1.39s/it] 9it [00:12, 1.38s/it] 10it [00:13, 1.37s/it] 11it [00:15, 1.37s/it] 12it [00:16, 1.37s/it] 13it [00:17, 1.37s/it] 14it [00:19, 1.37s/it] 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[22:12, 1.34s/it] 974it [22:14, 1.34s/it] 975it [22:15, 1.33s/it] 976it [22:16, 1.34s/it] 977it [22:18, 1.34s/it] 978it [22:19, 1.34s/it] 979it [22:20, 1.33s/it] 980it [22:22, 1.32s/it] 981it [22:23, 1.32s/it] 982it [22:24, 1.31s/it] 983it [22:26, 1.30s/it] 984it [22:27, 1.31s/it] 985it [22:28, 1.31s/it] 986it [22:30, 1.31s/it] 987it [22:31, 1.31s/it] 988it [22:32, 1.32s/it] 989it [22:33, 1.32s/it] 990it [22:35, 1.32s/it] 991it [22:36, 1.32s/it] 992it [22:37, 1.33s/it] 993it [22:39, 1.33s/it] 994it [22:40, 1.34s/it] 995it [22:41, 1.34s/it] 996it [22:43, 1.33s/it] 997it [22:44, 1.32s/it] 998it [22:45, 1.32s/it] 999it [22:47, 1.31s/it] 1000it [22:48, 1.31s/it] 1000it [22:48, 1.37s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:49.041389 diff --git a/chunked/d4-dock_089.csv.gz b/chunked/d4-dock_089.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..103c8f76ef4416007dfe1ccb32a5a54d66b74920 --- /dev/null +++ b/chunked/d4-dock_089.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:29e71e865db4fbb4ef7f232cc36db1e710e62efb9dbc6d2cc550014407a819fe +size 37002282 diff --git a/chunked/d4-dock_089.log b/chunked/d4-dock_089.log new file mode 100644 index 0000000000000000000000000000000000000000..6d95e8b9805288af75f15c390acf510c2f32996e --- /dev/null +++ b/chunked/d4-dock_089.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it 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1.40s/it] 920it [20:52, 1.39s/it] 921it [20:53, 1.38s/it] 922it [20:54, 1.37s/it] 923it [20:56, 1.36s/it] 924it [20:57, 1.36s/it] 925it [20:59, 1.35s/it] 926it [21:00, 1.35s/it] 927it [21:01, 1.34s/it] 928it [21:03, 1.34s/it] 929it [21:04, 1.34s/it] 930it [21:05, 1.34s/it] 931it [21:07, 1.35s/it] 932it [21:08, 1.35s/it] 933it [21:09, 1.35s/it] 934it [21:11, 1.35s/it] 935it [21:12, 1.36s/it] 936it [21:13, 1.35s/it] 937it [21:15, 1.36s/it] 938it [21:16, 1.36s/it] 939it [21:17, 1.37s/it] 940it [21:19, 1.37s/it] 941it [21:20, 1.36s/it] 942it [21:22, 1.37s/it] 943it [21:23, 1.38s/it] 944it [21:24, 1.39s/it] 945it [21:26, 1.40s/it] 946it [21:27, 1.40s/it] 947it [21:29, 1.40s/it] 948it [21:30, 1.40s/it] 949it [21:31, 1.39s/it] 950it [21:33, 1.37s/it] 951it [21:34, 1.36s/it] 952it [21:35, 1.36s/it] 953it [21:37, 1.36s/it] 954it [21:38, 1.36s/it] 955it [21:39, 1.36s/it] 956it [21:41, 1.36s/it] 957it [21:42, 1.35s/it] 958it [21:43, 1.35s/it] 959it [21:45, 1.35s/it] 960it [21:46, 1.35s/it] 961it [21:48, 1.34s/it] 962it [21:49, 1.35s/it] 963it [21:50, 1.35s/it] 964it [21:52, 1.35s/it] 965it [21:53, 1.35s/it] 966it [21:54, 1.35s/it] 967it [21:56, 1.36s/it] 968it [21:57, 1.36s/it] 969it [21:58, 1.37s/it] 970it [22:00, 1.37s/it] 971it [22:01, 1.37s/it] 972it [22:03, 1.37s/it] 973it [22:04, 1.39s/it] 974it [22:05, 1.39s/it] 975it [22:07, 1.40s/it] 976it [22:08, 1.40s/it] 977it [22:10, 1.40s/it] 978it [22:11, 1.40s/it] 979it [22:12, 1.38s/it] 980it [22:14, 1.38s/it] 981it [22:15, 1.37s/it] 982it [22:16, 1.36s/it] 983it [22:18, 1.35s/it] 984it [22:19, 1.35s/it] 985it [22:20, 1.34s/it] 986it [22:22, 1.34s/it] 987it [22:23, 1.34s/it] 988it [22:24, 1.34s/it] 989it [22:26, 1.33s/it] 990it [22:27, 1.34s/it] 991it [22:28, 1.34s/it] 992it [22:30, 1.34s/it] 993it [22:31, 1.36s/it] 994it [22:32, 1.36s/it] 995it [22:34, 1.36s/it] 996it [22:35, 1.36s/it] 997it [22:37, 1.37s/it] 998it [22:38, 1.37s/it] 999it [22:39, 1.38s/it] 1000it [22:41, 1.39s/it] 1000it [22:41, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:41.780075 diff --git a/chunked/d4-dock_090.csv.gz b/chunked/d4-dock_090.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..8b4c04226a25e9c2400ed0a7bd6692859ae4bc8d --- /dev/null +++ b/chunked/d4-dock_090.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b1413e1166f96a0dcac4184d30d6c5ea9c49a092d2c107666dce45007b166aee +size 36931778 diff --git a/chunked/d4-dock_090.log b/chunked/d4-dock_090.log new file mode 100644 index 0000000000000000000000000000000000000000..e390ad6716bd2da55f2db6ca5ab8eca851ab8724 --- /dev/null +++ b/chunked/d4-dock_090.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.36s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.33s/it] 5it [00:06, 1.32s/it] 6it [00:07, 1.32s/it] 7it [00:09, 1.33s/it] 8it [00:10, 1.33s/it] 9it [00:11, 1.32s/it] 10it [00:13, 1.33s/it] 11it [00:14, 1.33s/it] 12it [00:16, 1.34s/it] 13it [00:17, 1.35s/it] 14it [00:18, 1.35s/it] 15it [00:20, 1.35s/it] 16it [00:21, 1.36s/it] 17it [00:22, 1.37s/it] 18it [00:24, 1.37s/it] 19it [00:25, 1.36s/it] 20it [00:26, 1.35s/it] 21it [00:28, 1.34s/it] 22it [00:29, 1.33s/it] 23it [00:30, 1.33s/it] 24it [00:32, 1.33s/it] 25it [00:33, 1.34s/it] 26it [00:34, 1.34s/it] 27it [00:36, 1.35s/it] 28it [00:37, 1.35s/it] 29it [00:38, 1.35s/it] 30it [00:40, 1.37s/it] 31it [00:41, 1.37s/it] 32it [00:43, 1.37s/it] 33it [00:44, 1.36s/it] 34it [00:45, 1.35s/it] 35it [00:47, 1.34s/it] 36it [00:48, 1.33s/it] 37it [00:49, 1.33s/it] 38it [00:51, 1.33s/it] 39it [00:52, 1.32s/it] 40it [00:53, 1.33s/it] 41it [00:55, 1.34s/it] 42it [00:56, 1.34s/it] 43it [00:57, 1.35s/it] 44it [00:59, 1.36s/it] 45it [01:00, 1.37s/it] 46it [01:01, 1.37s/it] 47it [01:03, 1.36s/it] 48it [01:04, 1.35s/it] 49it [01:05, 1.33s/it] 50it [01:07, 1.33s/it] 51it [01:08, 1.33s/it] 52it [01:09, 1.33s/it] 53it [01:11, 1.33s/it] 54it [01:12, 1.34s/it] 55it [01:13, 1.34s/it] 56it [01:15, 1.35s/it] 57it [01:16, 1.36s/it] 58it [01:18, 1.37s/it] 59it [01:19, 1.38s/it] 60it [01:20, 1.38s/it] 61it [01:22, 1.36s/it] 62it [01:23, 1.36s/it] 63it [01:24, 1.36s/it] 64it [01:26, 1.35s/it] 65it [01:27, 1.35s/it] 66it [01:28, 1.34s/it] 67it [01:30, 1.34s/it] 68it [01:31, 1.34s/it] 69it [01:32, 1.35s/it] 70it [01:34, 1.35s/it] 71it [01:35, 1.35s/it] 72it [01:36, 1.36s/it] 73it [01:38, 1.37s/it] 74it [01:39, 1.37s/it] 75it [01:41, 1.35s/it] 76it [01:42, 1.34s/it] 77it [01:43, 1.33s/it] 78it [01:45, 1.34s/it] 79it [01:46, 1.33s/it] 80it [01:47, 1.33s/it] 81it [01:48, 1.33s/it] 82it [01:50, 1.34s/it] 83it [01:51, 1.35s/it] 84it [01:53, 1.35s/it] 85it [01:54, 1.35s/it] 86it [01:55, 1.36s/it] 87it [01:57, 1.37s/it] 88it [01:58, 1.37s/it] 89it [01:59, 1.36s/it] 90it [02:01, 1.35s/it] 91it [02:02, 1.34s/it] 92it [02:03, 1.34s/it] 93it [02:05, 1.34s/it] 94it [02:06, 1.34s/it] 95it [02:07, 1.33s/it] 96it [02:09, 1.34s/it] 97it [02:10, 1.34s/it] 98it [02:11, 1.34s/it] 99it [02:13, 1.35s/it] 100it [02:14, 1.36s/it] 101it [02:16, 1.38s/it] 102it [02:17, 1.38s/it] 103it [02:18, 1.37s/it] 104it [02:20, 1.36s/it] 105it [02:21, 1.35s/it] 106it [02:22, 1.34s/it] 107it [02:24, 1.34s/it] 108it [02:25, 1.34s/it] 109it [02:26, 1.34s/it] 110it [02:28, 1.34s/it] 111it [02:29, 1.34s/it] 112it [02:30, 1.34s/it] 113it [02:32, 1.35s/it] 114it [02:33, 1.35s/it] 115it [02:34, 1.36s/it] 116it [02:36, 1.37s/it] 117it [02:37, 1.36s/it] 118it [02:39, 1.35s/it] 119it [02:40, 1.34s/it] 120it [02:41, 1.33s/it] 121it [02:43, 1.33s/it] 122it [02:44, 1.33s/it] 123it [02:45, 1.33s/it] 124it [02:46, 1.32s/it] 125it [02:48, 1.33s/it] 126it [02:49, 1.34s/it] 127it [02:51, 1.34s/it] 128it [02:52, 1.34s/it] 129it [02:53, 1.35s/it] 130it [02:55, 1.37s/it] 131it [02:56, 1.37s/it] 132it [02:57, 1.37s/it] 133it [02:59, 1.36s/it] 134it [03:00, 1.35s/it] 135it [03:01, 1.34s/it] 136it [03:03, 1.34s/it] 137it [03:04, 1.34s/it] 138it [03:05, 1.34s/it] 139it [03:07, 1.34s/it] 140it [03:08, 1.34s/it] 141it [03:09, 1.35s/it] 142it [03:11, 1.35s/it] 143it [03:12, 1.35s/it] 144it [03:14, 1.36s/it] 145it [03:15, 1.37s/it] 146it [03:16, 1.37s/it] 147it [03:18, 1.36s/it] 148it [03:19, 1.35s/it] 149it [03:20, 1.33s/it] 150it [03:22, 1.33s/it] 151it [03:23, 1.33s/it] 152it [03:24, 1.32s/it] 153it [03:26, 1.32s/it] 154it [03:27, 1.33s/it] 155it [03:28, 1.33s/it] 156it [03:30, 1.34s/it] 157it [03:31, 1.34s/it] 158it [03:32, 1.35s/it] 159it [03:34, 1.37s/it] 160it [03:35, 1.37s/it] 161it [03:36, 1.37s/it] 162it [03:38, 1.36s/it] 163it [03:39, 1.35s/it] 164it [03:40, 1.33s/it] 165it [03:42, 1.33s/it] 166it [03:43, 1.33s/it] 167it [03:44, 1.33s/it] 168it [03:46, 1.33s/it] 169it [03:47, 1.33s/it] 170it [03:48, 1.34s/it] 171it [03:50, 1.34s/it] 172it [03:51, 1.34s/it] 173it [03:53, 1.36s/it] 174it [03:54, 1.37s/it] 175it [03:55, 1.37s/it] 176it [03:57, 1.35s/it] 177it [03:58, 1.35s/it] 178it [03:59, 1.33s/it] 179it [04:01, 1.34s/it] 180it [04:02, 1.33s/it] 181it [04:03, 1.33s/it] 182it [04:05, 1.33s/it] 183it [04:06, 1.34s/it] 184it [04:07, 1.33s/it] 185it [04:09, 1.34s/it] 186it [04:10, 1.34s/it] 187it [04:11, 1.35s/it] 188it [04:13, 1.36s/it] 189it [04:14, 1.37s/it] 190it [04:15, 1.37s/it] 191it [04:17, 1.36s/it] 192it [04:18, 1.35s/it] 193it [04:19, 1.34s/it] 194it [04:21, 1.33s/it] 195it [04:22, 1.33s/it] 196it [04:23, 1.33s/it] 197it [04:25, 1.33s/it] 198it [04:26, 1.33s/it] 199it [04:27, 1.33s/it] 200it [04:29, 1.34s/it] 201it [04:30, 1.34s/it] 202it [04:31, 1.36s/it] 203it [04:33, 1.37s/it] 204it [04:34, 1.37s/it] 205it [04:36, 1.35s/it] 206it [04:37, 1.34s/it] 207it [04:38, 1.32s/it] 208it [04:39, 1.33s/it] 209it [04:41, 1.33s/it] 210it [04:42, 1.32s/it] 211it [04:43, 1.32s/it] 212it [04:45, 1.33s/it] 213it [04:46, 1.33s/it] 214it [04:47, 1.34s/it] 215it [04:49, 1.35s/it] 216it [04:50, 1.35s/it] 217it [04:52, 1.37s/it] 218it [04:53, 1.37s/it] 219it [04:54, 1.37s/it] 220it [04:56, 1.35s/it] 221it [04:57, 1.34s/it] 222it [04:58, 1.33s/it] 223it [05:00, 1.33s/it] 224it [05:01, 1.33s/it] 225it [05:02, 1.33s/it] 226it [05:04, 1.33s/it] 227it [05:05, 1.34s/it] 228it [05:06, 1.34s/it] 229it [05:08, 1.35s/it] 230it [05:09, 1.35s/it] 231it [05:10, 1.36s/it] 232it [05:12, 1.38s/it] 233it [05:13, 1.37s/it] 234it [05:15, 1.36s/it] 235it [05:16, 1.35s/it] 236it [05:17, 1.34s/it] 237it [05:19, 1.34s/it] 238it [05:20, 1.34s/it] 239it [05:21, 1.33s/it] 240it [05:22, 1.33s/it] 241it [05:24, 1.34s/it] 242it [05:25, 1.33s/it] 243it [05:27, 1.34s/it] 244it [05:28, 1.34s/it] 245it [05:29, 1.35s/it] 246it [05:31, 1.37s/it] 247it [05:32, 1.37s/it] 248it [05:33, 1.36s/it] 249it [05:35, 1.35s/it] 250it [05:36, 1.34s/it] 251it [05:37, 1.34s/it] 252it [05:39, 1.34s/it] 253it [05:40, 1.34s/it] 254it [05:41, 1.33s/it] 255it [05:43, 1.34s/it] 256it [05:44, 1.34s/it] 257it [05:45, 1.35s/it] 258it [05:47, 1.35s/it] 259it [05:48, 1.35s/it] 260it [05:49, 1.36s/it] 261it [05:51, 1.37s/it] 262it [05:52, 1.37s/it] 263it [05:54, 1.36s/it] 264it [05:55, 1.35s/it] 265it [05:56, 1.33s/it] 266it [05:58, 1.33s/it] 267it [05:59, 1.33s/it] 268it [06:00, 1.33s/it] 269it [06:02, 1.33s/it] 270it [06:03, 1.34s/it] 271it [06:04, 1.34s/it] 272it [06:06, 1.34s/it] 273it [06:07, 1.35s/it] 274it [06:08, 1.36s/it] 275it [06:10, 1.37s/it] 276it [06:11, 1.37s/it] 277it [06:12, 1.37s/it] 278it [06:14, 1.36s/it] 279it [06:15, 1.34s/it] 280it [06:16, 1.34s/it] 281it [06:18, 1.36s/it] 282it [06:19, 1.35s/it] 283it [06:21, 1.35s/it] 284it [06:22, 1.35s/it] 285it 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1.35s/it] 327it [07:20, 1.35s/it] 328it [07:21, 1.36s/it] 329it [07:23, 1.37s/it] 330it [07:24, 1.37s/it] 331it [07:26, 1.38s/it] 332it [07:27, 1.39s/it] 333it [07:28, 1.40s/it] 334it [07:30, 1.41s/it] 335it [07:31, 1.40s/it] 336it [07:32, 1.38s/it] 337it [07:34, 1.37s/it] 338it [07:35, 1.36s/it] 339it [07:37, 1.36s/it] 340it [07:38, 1.36s/it] 341it [07:39, 1.35s/it] 342it [07:41, 1.36s/it] 343it [07:42, 1.37s/it] 344it [07:43, 1.37s/it] 345it [07:45, 1.38s/it] 346it [07:46, 1.38s/it] 347it [07:48, 1.39s/it] 348it [07:49, 1.40s/it] 349it [07:50, 1.40s/it] 350it [07:52, 1.39s/it] 351it [07:53, 1.38s/it] 352it [07:54, 1.36s/it] 353it [07:56, 1.36s/it] 354it [07:57, 1.36s/it] 355it [07:58, 1.36s/it] 356it [08:00, 1.35s/it] 357it [08:01, 1.36s/it] 358it [08:03, 1.36s/it] 359it [08:04, 1.37s/it] 360it [08:05, 1.37s/it] 361it [08:07, 1.37s/it] 362it [08:08, 1.39s/it] 363it [08:10, 1.40s/it] 364it [08:11, 1.40s/it] 365it [08:12, 1.39s/it] 366it [08:14, 1.38s/it] 367it [08:15, 1.36s/it] 368it [08:16, 1.36s/it] 369it [08:18, 1.36s/it] 370it [08:19, 1.35s/it] 371it [08:20, 1.36s/it] 372it [08:22, 1.36s/it] 373it [08:23, 1.36s/it] 374it [08:25, 1.37s/it] 375it [08:26, 1.37s/it] 376it [08:27, 1.39s/it] 377it [08:29, 1.39s/it] 378it [08:30, 1.40s/it] 379it [08:32, 1.39s/it] 380it [08:33, 1.37s/it] 381it [08:34, 1.36s/it] 382it [08:36, 1.36s/it] 383it [08:37, 1.36s/it] 384it [08:38, 1.36s/it] 385it [08:40, 1.35s/it] 386it [08:41, 1.36s/it] 387it [08:42, 1.36s/it] 388it [08:44, 1.37s/it] 389it [08:45, 1.38s/it] 390it [08:47, 1.38s/it] 391it [08:48, 1.40s/it] 392it [08:49, 1.40s/it] 393it [08:51, 1.40s/it] 394it [08:52, 1.38s/it] 395it [08:53, 1.37s/it] 396it [08:55, 1.36s/it] 397it [08:56, 1.37s/it] 398it [08:58, 1.36s/it] 399it [08:59, 1.36s/it] 400it [09:00, 1.36s/it] 401it [09:02, 1.36s/it] 402it [09:03, 1.37s/it] 403it [09:04, 1.37s/it] 404it [09:06, 1.38s/it] 405it [09:07, 1.39s/it] 406it [09:09, 1.40s/it] 407it [09:10, 1.40s/it] 408it [09:11, 1.39s/it] 409it [09:13, 1.37s/it] 410it [09:14, 1.36s/it] 411it [09:15, 1.36s/it] 412it [09:17, 1.36s/it] 413it [09:18, 1.36s/it] 414it [09:19, 1.35s/it] 415it [09:21, 1.36s/it] 416it [09:22, 1.37s/it] 417it [09:24, 1.37s/it] 418it [09:25, 1.37s/it] 419it [09:26, 1.38s/it] 420it [09:28, 1.39s/it] 421it [09:29, 1.39s/it] 422it [09:31, 1.39s/it] 423it [09:32, 1.38s/it] 424it [09:33, 1.37s/it] 425it [09:35, 1.37s/it] 426it [09:36, 1.37s/it] 427it [09:37, 1.36s/it] 428it [09:39, 1.36s/it] 429it [09:40, 1.37s/it] 430it [09:41, 1.37s/it] 431it [09:43, 1.37s/it] 432it [09:44, 1.37s/it] 433it [09:46, 1.38s/it] 434it [09:47, 1.38s/it] 435it [09:48, 1.40s/it] 436it [09:50, 1.40s/it] 437it [09:51, 1.40s/it] 438it [09:53, 1.38s/it] 439it [09:54, 1.38s/it] 440it [09:55, 1.36s/it] 441it [09:57, 1.36s/it] 442it [09:58, 1.37s/it] 443it [09:59, 1.36s/it] 444it [10:01, 1.36s/it] 445it [10:02, 1.38s/it] 446it [10:03, 1.37s/it] 447it [10:05, 1.37s/it] 448it [10:06, 1.37s/it] 449it [10:08, 1.38s/it] 450it [10:09, 1.39s/it] 451it [10:10, 1.40s/it] 452it [10:12, 1.40s/it] 453it [10:13, 1.38s/it] 454it [10:15, 1.37s/it] 455it [10:16, 1.36s/it] 456it [10:17, 1.36s/it] 457it [10:19, 1.36s/it] 458it [10:20, 1.36s/it] 459it [10:21, 1.36s/it] 460it [10:23, 1.36s/it] 461it [10:24, 1.36s/it] 462it [10:25, 1.37s/it] 463it [10:27, 1.37s/it] 464it [10:28, 1.38s/it] 465it [10:30, 1.39s/it] 466it [10:31, 1.40s/it] 467it [10:32, 1.40s/it] 468it [10:34, 1.38s/it] 469it [10:35, 1.37s/it] 470it [10:36, 1.36s/it] 471it [10:38, 1.36s/it] 472it [10:39, 1.36s/it] 473it [10:41, 1.35s/it] 474it [10:42, 1.35s/it] 475it [10:43, 1.36s/it] 476it [10:45, 1.36s/it] 477it [10:46, 1.36s/it] 478it [10:47, 1.37s/it] 479it [10:49, 1.38s/it] 480it [10:50, 1.40s/it] 481it [10:52, 1.41s/it] 482it [10:53, 1.40s/it] 483it [10:54, 1.39s/it] 484it [10:56, 1.38s/it] 485it [10:57, 1.37s/it] 486it [10:58, 1.36s/it] 487it [11:00, 1.36s/it] 488it [11:01, 1.36s/it] 489it [11:02, 1.36s/it] 490it [11:04, 1.36s/it] 491it [11:05, 1.36s/it] 492it [11:07, 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[21:31, 1.34s/it] 950it [21:32, 1.33s/it] 951it [21:34, 1.34s/it] 952it [21:35, 1.34s/it] 953it [21:36, 1.35s/it] 954it [21:38, 1.35s/it] 955it [21:39, 1.36s/it] 956it [21:41, 1.38s/it] 957it [21:42, 1.38s/it] 958it [21:43, 1.38s/it] 959it [21:45, 1.37s/it] 960it [21:46, 1.35s/it] 961it [21:47, 1.35s/it] 962it [21:49, 1.35s/it] 963it [21:50, 1.35s/it] 964it [21:51, 1.35s/it] 965it [21:53, 1.35s/it] 966it [21:54, 1.36s/it] 967it [21:56, 1.37s/it] 968it [21:57, 1.37s/it] 969it [21:58, 1.38s/it] 970it [22:00, 1.39s/it] 971it [22:01, 1.39s/it] 972it [22:03, 1.39s/it] 973it [22:04, 1.39s/it] 974it [22:05, 1.37s/it] 975it [22:07, 1.36s/it] 976it [22:08, 1.36s/it] 977it [22:09, 1.36s/it] 978it [22:11, 1.35s/it] 979it [22:12, 1.35s/it] 980it [22:13, 1.36s/it] 981it [22:15, 1.37s/it] 982it [22:16, 1.37s/it] 983it [22:18, 1.37s/it] 984it [22:19, 1.39s/it] 985it [22:20, 1.39s/it] 986it [22:22, 1.39s/it] 987it [22:23, 1.38s/it] 988it [22:24, 1.37s/it] 989it [22:26, 1.36s/it] 990it [22:27, 1.36s/it] 991it [22:28, 1.35s/it] 992it [22:30, 1.35s/it] 993it [22:31, 1.35s/it] 994it [22:33, 1.36s/it] 995it [22:34, 1.37s/it] 996it [22:35, 1.37s/it] 997it [22:37, 1.39s/it] 998it [22:38, 1.40s/it] 999it [22:40, 1.40s/it] 1000it [22:41, 1.40s/it] 1000it [22:41, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:42.034020 diff --git a/chunked/d4-dock_091.csv.gz b/chunked/d4-dock_091.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..99550d74358934a3ae37578f7f51898e0880a0aa --- /dev/null +++ b/chunked/d4-dock_091.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1fce08ec5a1c2012b60740b5613a63e5d2fc529dbc6445585ca31eae163e9d3b +size 31885035 diff --git a/chunked/d4-dock_091.log b/chunked/d4-dock_091.log new file mode 100644 index 0000000000000000000000000000000000000000..f7eeb780804c8caa31cbb1a9b427e9abffe7008a --- /dev/null +++ b/chunked/d4-dock_091.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.33s/it] 3it [00:04, 1.34s/it] 4it [00:05, 1.34s/it] 5it [00:06, 1.33s/it] 6it [00:07, 1.33s/it] 7it [00:09, 1.34s/it] 8it [00:10, 1.34s/it] 9it [00:12, 1.35s/it] 10it [00:13, 1.35s/it] 11it [00:14, 1.30s/it] 12it [00:15, 1.30s/it] 13it [00:17, 1.30s/it] 14it [00:18, 1.30s/it] 15it [00:19, 1.30s/it] 16it [00:21, 1.31s/it] 17it [00:22, 1.31s/it] 18it [00:23, 1.31s/it] 19it [00:25, 1.31s/it] 20it [00:26, 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1.40s/it] 979it [21:42, 1.40s/it] 980it [21:44, 1.39s/it] 981it [21:45, 1.38s/it] 982it [21:46, 1.37s/it] 983it [21:48, 1.40s/it] 984it [21:49, 1.43s/it] 985it [21:51, 1.41s/it] 986it [21:52, 1.40s/it] 987it [21:53, 1.40s/it] 988it [21:55, 1.38s/it] 989it [21:56, 1.38s/it] 990it [21:57, 1.37s/it] 991it [21:59, 1.35s/it] 992it [22:00, 1.35s/it] 993it [22:01, 1.35s/it] 994it [22:03, 1.35s/it] 995it [22:04, 1.35s/it] 996it [22:05, 1.35s/it] 997it [22:07, 1.36s/it] 998it [22:08, 1.36s/it] 999it [22:10, 1.36s/it] 1000it [22:11, 1.36s/it] 1000it [22:11, 1.33s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:11.881515 diff --git a/chunked/d4-dock_092.csv.gz b/chunked/d4-dock_092.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..12951a9592d44a9284d0ea2187e6b50132a836fe --- /dev/null +++ b/chunked/d4-dock_092.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:10da0f9d907d55c76ad97ff5499c8b0270405828a50fccee2e434c3eaee5df0c +size 31166170 diff --git a/chunked/d4-dock_092.log b/chunked/d4-dock_092.log new file mode 100644 index 0000000000000000000000000000000000000000..a09edd5bd984b023383a97f6d0546a80216d3f32 --- /dev/null +++ b/chunked/d4-dock_092.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.38s/it] 2it [00:02, 1.35s/it] 3it [00:04, 1.33s/it] 4it [00:05, 1.33s/it] 5it [00:06, 1.33s/it] 6it [00:07, 1.31s/it] 7it 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1.26s/it] 966it [21:02, 1.25s/it] 967it [21:03, 1.25s/it] 968it [21:04, 1.24s/it] 969it [21:05, 1.25s/it] 970it [21:07, 1.26s/it] 971it [21:08, 1.26s/it] 972it [21:09, 1.28s/it] 973it [21:10, 1.28s/it] 974it [21:12, 1.28s/it] 975it [21:13, 1.28s/it] 976it [21:14, 1.29s/it] 977it [21:16, 1.29s/it] 978it [21:17, 1.28s/it] 979it [21:18, 1.27s/it] 980it [21:19, 1.26s/it] 981it [21:21, 1.27s/it] 982it [21:22, 1.28s/it] 983it [21:23, 1.27s/it] 984it [21:24, 1.27s/it] 985it [21:26, 1.26s/it] 986it [21:27, 1.28s/it] 987it [21:28, 1.28s/it] 988it [21:30, 1.29s/it] 989it [21:31, 1.28s/it] 990it [21:32, 1.28s/it] 991it [21:33, 1.29s/it] 992it [21:35, 1.29s/it] 993it [21:36, 1.29s/it] 994it [21:37, 1.29s/it] 995it [21:39, 1.29s/it] 996it [21:40, 1.29s/it] 997it [21:41, 1.30s/it] 998it [21:43, 1.32s/it] 999it [21:44, 1.34s/it] 1000it [21:45, 1.35s/it] 1000it [21:45, 1.31s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:46.383430 diff --git a/chunked/d4-dock_093.csv.gz b/chunked/d4-dock_093.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..f7fcd007cc9b5d79bc8b9cda64f06700f21a22a7 --- /dev/null +++ b/chunked/d4-dock_093.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9c3af166c26de3729cc44650e7ef723bdd6eb4b3738e14c0b987a64b2cbd21ff +size 31201831 diff --git a/chunked/d4-dock_093.log b/chunked/d4-dock_093.log new file mode 100644 index 0000000000000000000000000000000000000000..fdfa2e68d3683aa77c6ee3a473f787dad9cd4e70 --- /dev/null +++ b/chunked/d4-dock_093.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.30s/it] 2it [00:02, 1.28s/it] 3it [00:03, 1.30s/it] 4it [00:05, 1.30s/it] 5it [00:06, 1.29s/it] 6it [00:07, 1.29s/it] 7it [00:09, 1.29s/it] 8it [00:10, 1.28s/it] 9it [00:11, 1.28s/it] 10it [00:12, 1.28s/it] 11it [00:14, 1.28s/it] 12it [00:15, 1.28s/it] 13it [00:16, 1.28s/it] 14it [00:17, 1.28s/it] 15it [00:19, 1.29s/it] 16it [00:20, 1.29s/it] 17it [00:21, 1.29s/it] 18it [00:23, 1.29s/it] 19it [00:24, 1.29s/it] 20it [00:25, 1.29s/it] 21it [00:27, 1.30s/it] 22it [00:28, 1.31s/it] 23it [00:29, 1.31s/it] 24it [00:31, 1.32s/it] 25it [00:32, 1.33s/it] 26it [00:33, 1.32s/it] 27it [00:34, 1.31s/it] 28it [00:36, 1.31s/it] 29it [00:37, 1.30s/it] 30it [00:38, 1.29s/it] 31it [00:40, 1.29s/it] 32it [00:41, 1.29s/it] 33it [00:42, 1.28s/it] 34it [00:43, 1.27s/it] 35it [00:45, 1.27s/it] 36it [00:46, 1.26s/it] 37it [00:47, 1.26s/it] 38it 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[20:58, 1.30s/it] 955it [20:59, 1.31s/it] 956it [21:00, 1.31s/it] 957it [21:02, 1.32s/it] 958it [21:03, 1.32s/it] 959it [21:04, 1.31s/it] 960it [21:06, 1.32s/it] 961it [21:07, 1.33s/it] 962it [21:08, 1.31s/it] 963it [21:09, 1.31s/it] 964it [21:11, 1.30s/it] 965it [21:12, 1.30s/it] 966it [21:13, 1.31s/it] 967it [21:15, 1.31s/it] 968it [21:16, 1.31s/it] 969it [21:17, 1.30s/it] 970it [21:19, 1.30s/it] 971it [21:20, 1.31s/it] 972it [21:21, 1.31s/it] 973it [21:23, 1.31s/it] 974it [21:24, 1.32s/it] 975it [21:25, 1.32s/it] 976it [21:27, 1.32s/it] 977it [21:28, 1.31s/it] 978it [21:29, 1.31s/it] 979it [21:30, 1.31s/it] 980it [21:32, 1.31s/it] 981it [21:33, 1.31s/it] 982it [21:34, 1.31s/it] 983it [21:36, 1.31s/it] 984it [21:37, 1.30s/it] 985it [21:38, 1.29s/it] 986it [21:40, 1.30s/it] 987it [21:41, 1.31s/it] 988it [21:42, 1.32s/it] 989it [21:44, 1.32s/it] 990it [21:45, 1.32s/it] 991it [21:46, 1.32s/it] 992it [21:47, 1.31s/it] 993it [21:49, 1.30s/it] 994it [21:50, 1.30s/it] 995it [21:51, 1.32s/it] 996it [21:53, 1.31s/it] 997it [21:54, 1.30s/it] 998it [21:55, 1.30s/it] 999it [21:57, 1.30s/it] 1000it [21:58, 1.31s/it] 1000it [21:58, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:58.895039 diff --git a/chunked/d4-dock_094.csv.gz b/chunked/d4-dock_094.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..bdb34e889ceb1a1c59133760180a5370cab9a390 --- /dev/null +++ b/chunked/d4-dock_094.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:66fc43617b9c901fc68755b44078e37a3f870d8915e1f70bcd5d217e8ec8350f +size 31390729 diff --git a/chunked/d4-dock_094.log b/chunked/d4-dock_094.log new file mode 100644 index 0000000000000000000000000000000000000000..3d32929727df2825c9393b36af943490235c66dd --- /dev/null +++ b/chunked/d4-dock_094.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.28s/it] 3it [00:03, 1.27s/it] 4it [00:05, 1.28s/it] 5it [00:06, 1.29s/it] 6it [00:07, 1.26s/it] 7it [00:08, 1.26s/it] 8it [00:10, 1.27s/it] 9it [00:11, 1.29s/it] 10it [00:12, 1.31s/it] 11it [00:14, 1.29s/it] 12it [00:15, 1.29s/it] 13it [00:16, 1.30s/it] 14it [00:18, 1.32s/it] 15it [00:19, 1.33s/it] 16it [00:20, 1.33s/it] 17it [00:22, 1.33s/it] 18it [00:23, 1.33s/it] 19it [00:24, 1.32s/it] 20it [00:26, 1.32s/it] 21it [00:27, 1.32s/it] 22it [00:28, 1.31s/it] 23it [00:29, 1.31s/it] 24it [00:31, 1.31s/it] 25it [00:32, 1.30s/it] 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[20:48, 1.35s/it] 943it [20:49, 1.35s/it] 944it [20:50, 1.35s/it] 945it [20:52, 1.36s/it] 946it [20:53, 1.36s/it] 947it [20:54, 1.35s/it] 948it [20:56, 1.34s/it] 949it [20:57, 1.34s/it] 950it [20:58, 1.34s/it] 951it [21:00, 1.34s/it] 952it [21:01, 1.35s/it] 953it [21:02, 1.35s/it] 954it [21:04, 1.36s/it] 955it [21:05, 1.36s/it] 956it [21:07, 1.36s/it] 957it [21:08, 1.33s/it] 958it [21:09, 1.32s/it] 959it [21:10, 1.31s/it] 960it [21:12, 1.30s/it] 961it [21:13, 1.30s/it] 962it [21:14, 1.30s/it] 963it [21:16, 1.31s/it] 964it [21:17, 1.31s/it] 965it [21:18, 1.32s/it] 966it [21:20, 1.32s/it] 967it [21:21, 1.32s/it] 968it [21:22, 1.32s/it] 969it [21:24, 1.33s/it] 970it [21:25, 1.33s/it] 971it [21:26, 1.35s/it] 972it [21:28, 1.36s/it] 973it [21:29, 1.37s/it] 974it [21:30, 1.37s/it] 975it [21:32, 1.34s/it] 976it [21:33, 1.34s/it] 977it [21:34, 1.33s/it] 978it [21:36, 1.33s/it] 979it [21:37, 1.32s/it] 980it [21:38, 1.31s/it] 981it [21:40, 1.31s/it] 982it [21:41, 1.31s/it] 983it [21:42, 1.31s/it] 984it [21:43, 1.31s/it] 985it [21:45, 1.30s/it] 986it [21:46, 1.30s/it] 987it [21:47, 1.31s/it] 988it [21:49, 1.31s/it] 989it [21:50, 1.32s/it] 990it [21:51, 1.32s/it] 991it [21:53, 1.32s/it] 992it [21:54, 1.32s/it] 993it [21:55, 1.31s/it] 994it [21:57, 1.31s/it] 995it [21:58, 1.32s/it] 996it [21:59, 1.31s/it] 997it [22:01, 1.31s/it] 998it [22:02, 1.31s/it] 999it [22:03, 1.31s/it] 1000it [22:04, 1.31s/it] 1000it [22:04, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:05.413063 diff --git a/chunked/d4-dock_095.csv.gz b/chunked/d4-dock_095.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..2bca3df7059312a76132910fb036b0dd6b240cf7 --- /dev/null +++ b/chunked/d4-dock_095.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7fefbcc2b720757d3e307413baf75177bcbdf42682b196d71203f9109a2c0ba +size 31245314 diff --git a/chunked/d4-dock_095.log b/chunked/d4-dock_095.log new file mode 100644 index 0000000000000000000000000000000000000000..f47fbfbef7efb03298f04a7285300b679760e125 --- /dev/null +++ b/chunked/d4-dock_095.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.30s/it] 2it [00:02, 1.30s/it] 3it [00:03, 1.29s/it] 4it [00:05, 1.29s/it] 5it [00:06, 1.29s/it] 6it [00:07, 1.29s/it] 7it [00:09, 1.28s/it] 8it [00:10, 1.27s/it] 9it [00:11, 1.27s/it] 10it [00:12, 1.27s/it] 11it [00:14, 1.26s/it] 12it [00:15, 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1.33s/it] 971it [21:45, 1.34s/it] 972it [21:46, 1.34s/it] 973it [21:48, 1.34s/it] 974it [21:49, 1.35s/it] 975it [21:50, 1.34s/it] 976it [21:52, 1.35s/it] 977it [21:53, 1.35s/it] 978it [21:55, 1.35s/it] 979it [21:56, 1.35s/it] 980it [21:57, 1.36s/it] 981it [21:59, 1.35s/it] 982it [22:00, 1.35s/it] 983it [22:01, 1.35s/it] 984it [22:03, 1.36s/it] 985it [22:04, 1.37s/it] 986it [22:06, 1.38s/it] 987it [22:07, 1.38s/it] 988it [22:08, 1.38s/it] 989it [22:10, 1.36s/it] 990it [22:11, 1.37s/it] 991it [22:12, 1.35s/it] 992it [22:14, 1.36s/it] 993it [22:15, 1.38s/it] 994it [22:16, 1.37s/it] 995it [22:18, 1.36s/it] 996it [22:19, 1.35s/it] 997it [22:20, 1.35s/it] 998it [22:22, 1.34s/it] 999it [22:23, 1.35s/it] 1000it [22:24, 1.35s/it] 1000it [22:24, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:25.577685 diff --git a/chunked/d4-dock_096.csv.gz b/chunked/d4-dock_096.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..84ee809ef19abaa2ce73b5ebc13ef596ac75b913 --- /dev/null +++ b/chunked/d4-dock_096.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:56ec9fe91beabc42f2ac3fb6c47762effae163cebd3a864f286ec3f3d7b29c05 +size 31442724 diff --git a/chunked/d4-dock_096.log b/chunked/d4-dock_096.log new file mode 100644 index 0000000000000000000000000000000000000000..a99eba50a85e80773f68f09f6d44aa76b0084691 --- /dev/null +++ b/chunked/d4-dock_096.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.33s/it] 2it [00:02, 1.34s/it] 3it [00:04, 1.34s/it] 4it [00:05, 1.33s/it] 5it [00:06, 1.33s/it] 6it [00:07, 1.33s/it] 7it [00:09, 1.32s/it] 8it [00:10, 1.33s/it] 9it [00:11, 1.33s/it] 10it [00:13, 1.34s/it] 11it [00:14, 1.34s/it] 12it [00:16, 1.34s/it] 13it [00:17, 1.33s/it] 14it [00:18, 1.32s/it] 15it [00:19, 1.32s/it] 16it [00:21, 1.30s/it] 17it [00:22, 1.31s/it] 18it [00:23, 1.32s/it] 19it [00:25, 1.34s/it] 20it [00:26, 1.35s/it] 21it [00:27, 1.34s/it] 22it [00:29, 1.34s/it] 23it [00:30, 1.34s/it] 24it [00:31, 1.34s/it] 25it [00:33, 1.33s/it] 26it [00:34, 1.34s/it] 27it [00:35, 1.34s/it] 28it [00:37, 1.33s/it] 29it [00:38, 1.35s/it] 30it [00:40, 1.36s/it] 31it [00:41, 1.37s/it] 32it [00:42, 1.37s/it] 33it [00:44, 1.37s/it] 34it [00:45, 1.36s/it] 35it [00:46, 1.35s/it] 36it [00:48, 1.36s/it] 37it [00:49, 1.34s/it] 38it [00:50, 1.34s/it] 39it [00:52, 1.34s/it] 40it [00:53, 1.33s/it] 41it [00:54, 1.32s/it] 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1.29s/it] 999it [22:45, 1.29s/it] 1000it [22:46, 1.29s/it] 1000it [22:46, 1.37s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:47.009476 diff --git a/chunked/d4-dock_097.csv.gz b/chunked/d4-dock_097.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..fc6785d0deb072a13a6f4e8a2ec52ec23c75634f --- /dev/null +++ b/chunked/d4-dock_097.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c8e8f14173a6efe7e46b86a671e7b1e8fc57ee92f6e633ec0da152e14caedc64 +size 30726887 diff --git a/chunked/d4-dock_097.log b/chunked/d4-dock_097.log new file mode 100644 index 0000000000000000000000000000000000000000..20716b0c1d75092fb96dcac21fa8f02e12ed487a --- /dev/null +++ b/chunked/d4-dock_097.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.36s/it] 2it [00:02, 1.36s/it] 3it [00:04, 1.37s/it] 4it [00:05, 1.39s/it] 5it [00:06, 1.40s/it] 6it [00:08, 1.39s/it] 7it [00:09, 1.38s/it] 8it [00:11, 1.37s/it] 9it [00:12, 1.38s/it] 10it [00:13, 1.37s/it] 11it [00:15, 1.36s/it] 12it [00:16, 1.37s/it] 13it [00:17, 1.37s/it] 14it [00:19, 1.36s/it] 15it [00:20, 1.38s/it] 16it [00:22, 1.39s/it] 17it [00:23, 1.38s/it] 18it [00:24, 1.38s/it] 19it [00:26, 1.37s/it] 20it [00:27, 1.38s/it] 21it [00:28, 1.39s/it] 22it [00:30, 1.39s/it] 23it [00:31, 1.38s/it] 24it [00:33, 1.37s/it] 25it [00:34, 1.36s/it] 26it [00:35, 1.36s/it] 27it [00:37, 1.36s/it] 28it [00:38, 1.36s/it] 29it 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[21:33, 1.33s/it] 946it [21:35, 1.34s/it] 947it [21:36, 1.34s/it] 948it [21:37, 1.34s/it] 949it [21:39, 1.36s/it] 950it [21:40, 1.37s/it] 951it [21:41, 1.37s/it] 952it [21:43, 1.38s/it] 953it [21:44, 1.39s/it] 954it [21:46, 1.39s/it] 955it [21:47, 1.38s/it] 956it [21:48, 1.33s/it] 957it [21:49, 1.30s/it] 958it [21:51, 1.28s/it] 959it [21:52, 1.27s/it] 960it [21:53, 1.28s/it] 961it [21:55, 1.33s/it] 962it [21:56, 1.37s/it] 963it [21:58, 1.37s/it] 964it [21:59, 1.35s/it] 965it [22:00, 1.34s/it] 966it [22:01, 1.33s/it] 967it [22:03, 1.34s/it] 968it [22:04, 1.33s/it] 969it [22:05, 1.33s/it] 970it [22:07, 1.34s/it] 971it [22:08, 1.34s/it] 972it [22:10, 1.34s/it] 973it [22:11, 1.34s/it] 974it [22:12, 1.34s/it] 975it [22:14, 1.34s/it] 976it [22:15, 1.34s/it] 977it [22:16, 1.35s/it] 978it [22:18, 1.36s/it] 979it [22:19, 1.36s/it] 980it [22:20, 1.34s/it] 981it [22:22, 1.33s/it] 982it [22:23, 1.32s/it] 983it [22:24, 1.31s/it] 984it [22:25, 1.29s/it] 985it [22:27, 1.28s/it] 986it [22:28, 1.28s/it] 987it [22:29, 1.27s/it] 988it [22:30, 1.27s/it] 989it [22:32, 1.29s/it] 990it [22:33, 1.31s/it] 991it [22:35, 1.32s/it] 992it [22:36, 1.30s/it] 993it [22:37, 1.29s/it] 994it [22:38, 1.29s/it] 995it [22:40, 1.30s/it] 996it [22:41, 1.30s/it] 997it [22:42, 1.33s/it] 998it [22:44, 1.32s/it] 999it [22:45, 1.32s/it] 1000it [22:46, 1.31s/it] 1000it [22:46, 1.37s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:47.240825 diff --git a/chunked/d4-dock_098.csv.gz b/chunked/d4-dock_098.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..e5c823b488e929d79c156dbea5e675d67a38a620 --- /dev/null +++ b/chunked/d4-dock_098.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba623f6ce5635f6bd495ca954a909ca0c3df06a3c7c2563e188cb14dcae79788 +size 29394790 diff --git a/chunked/d4-dock_098.log b/chunked/d4-dock_098.log new file mode 100644 index 0000000000000000000000000000000000000000..3bbf7d9e4415551e661c09f873f88ec3cfd2b4dc --- /dev/null +++ b/chunked/d4-dock_098.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.32s/it] 2it [00:02, 1.31s/it] 3it [00:03, 1.30s/it] 4it [00:05, 1.30s/it] 5it [00:06, 1.31s/it] 6it [00:07, 1.32s/it] 7it [00:09, 1.34s/it] 8it [00:10, 1.33s/it] 9it [00:11, 1.32s/it] 10it [00:13, 1.31s/it] 11it [00:14, 1.31s/it] 12it [00:15, 1.31s/it] 13it [00:17, 1.32s/it] 14it [00:18, 1.34s/it] 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[20:20, 1.36s/it] 891it [20:21, 1.35s/it] 892it [20:22, 1.37s/it] 893it [20:24, 1.40s/it] 894it [20:25, 1.42s/it] 895it [20:27, 1.42s/it] 896it [20:28, 1.40s/it] 897it [20:29, 1.40s/it] 898it [20:31, 1.39s/it] 899it [20:32, 1.39s/it] 900it [20:34, 1.38s/it] 901it [20:35, 1.37s/it] 902it [20:36, 1.36s/it] 903it [20:38, 1.35s/it] 904it [20:39, 1.35s/it] 905it [20:40, 1.34s/it] 906it [20:42, 1.33s/it] 907it [20:43, 1.33s/it] 908it [20:44, 1.33s/it] 909it [20:46, 1.35s/it] 910it [20:47, 1.35s/it] 911it [20:48, 1.34s/it] 912it [20:50, 1.32s/it] 913it [20:51, 1.31s/it] 914it [20:52, 1.30s/it] 915it [20:53, 1.29s/it] 916it [20:55, 1.27s/it] 917it [20:56, 1.26s/it] 918it [20:57, 1.25s/it] 919it [20:58, 1.26s/it] 920it [21:00, 1.32s/it] 921it [21:01, 1.36s/it] 922it [21:03, 1.38s/it] 923it [21:04, 1.39s/it] 924it [21:05, 1.37s/it] 925it [21:07, 1.35s/it] 926it [21:08, 1.35s/it] 927it [21:09, 1.36s/it] 928it [21:11, 1.37s/it] 929it [21:12, 1.38s/it] 930it [21:14, 1.37s/it] 931it [21:15, 1.36s/it] 932it [21:16, 1.36s/it] 933it [21:18, 1.36s/it] 934it [21:19, 1.37s/it] 935it [21:20, 1.37s/it] 936it [21:22, 1.36s/it] 937it [21:23, 1.35s/it] 938it [21:24, 1.37s/it] 939it [21:26, 1.38s/it] 940it [21:27, 1.39s/it] 941it [21:29, 1.42s/it] 942it [21:30, 1.44s/it] 943it [21:32, 1.43s/it] 944it [21:33, 1.41s/it] 945it [21:34, 1.38s/it] 946it [21:36, 1.39s/it] 947it [21:37, 1.38s/it] 948it [21:38, 1.37s/it] 949it [21:40, 1.37s/it] 950it [21:41, 1.37s/it] 951it [21:43, 1.38s/it] 952it [21:44, 1.37s/it] 953it [21:45, 1.36s/it] 954it [21:47, 1.36s/it] 955it [21:48, 1.35s/it] 956it [21:49, 1.36s/it] 957it [21:51, 1.39s/it] 958it [21:52, 1.40s/it] 959it [21:54, 1.38s/it] 960it [21:55, 1.36s/it] 961it [21:56, 1.39s/it] 962it [21:58, 1.41s/it] 963it [21:59, 1.41s/it] 964it [22:01, 1.39s/it] 965it [22:02, 1.37s/it] 966it [22:03, 1.36s/it] 967it [22:05, 1.35s/it] 968it [22:06, 1.35s/it] 969it [22:07, 1.36s/it] 970it [22:09, 1.37s/it] 971it [22:10, 1.38s/it] 972it [22:11, 1.34s/it] 973it [22:13, 1.30s/it] 974it [22:14, 1.27s/it] 975it [22:15, 1.25s/it] 976it [22:16, 1.28s/it] 977it [22:18, 1.31s/it] 978it [22:19, 1.33s/it] 979it [22:21, 1.37s/it] 980it [22:22, 1.40s/it] 981it [22:23, 1.41s/it] 982it [22:25, 1.43s/it] 983it [22:26, 1.40s/it] 984it [22:28, 1.38s/it] 985it [22:29, 1.37s/it] 986it [22:30, 1.35s/it] 987it [22:32, 1.34s/it] 988it [22:33, 1.33s/it] 989it [22:34, 1.33s/it] 990it [22:35, 1.32s/it] 991it [22:37, 1.32s/it] 992it [22:38, 1.33s/it] 993it [22:39, 1.33s/it] 994it [22:41, 1.33s/it] 995it [22:42, 1.35s/it] 996it [22:44, 1.36s/it] 997it [22:45, 1.36s/it] 998it [22:46, 1.36s/it] 999it [22:48, 1.36s/it] 1000it [22:49, 1.35s/it] 1000it [22:49, 1.37s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:50.072256 diff --git a/chunked/d4-dock_099.csv.gz b/chunked/d4-dock_099.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..685146972c4a662cdac61bcf4c6dcdc1d13e5ab6 --- /dev/null +++ b/chunked/d4-dock_099.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6f248ba32eea9f9798436c1eccdff96961d667160ce149a7812a0a68c6517fd8 +size 30490473 diff --git a/chunked/d4-dock_099.log b/chunked/d4-dock_099.log new file mode 100644 index 0000000000000000000000000000000000000000..b283c8836e64e4491da01c1127dca976c8800d2e --- /dev/null +++ b/chunked/d4-dock_099.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.31s/it] 2it 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[21:33, 1.34s/it] 962it [21:35, 1.34s/it] 963it [21:36, 1.35s/it] 964it [21:38, 1.34s/it] 965it [21:39, 1.35s/it] 966it [21:40, 1.36s/it] 967it [21:42, 1.37s/it] 968it [21:43, 1.36s/it] 969it [21:44, 1.36s/it] 970it [21:46, 1.36s/it] 971it [21:47, 1.35s/it] 972it [21:48, 1.36s/it] 973it [21:50, 1.36s/it] 974it [21:51, 1.37s/it] 975it [21:53, 1.36s/it] 976it [21:54, 1.35s/it] 977it [21:55, 1.36s/it] 978it [21:57, 1.35s/it] 979it [21:58, 1.35s/it] 980it [21:59, 1.35s/it] 981it [22:01, 1.36s/it] 982it [22:02, 1.34s/it] 983it [22:03, 1.32s/it] 984it [22:04, 1.31s/it] 985it [22:06, 1.31s/it] 986it [22:07, 1.30s/it] 987it [22:08, 1.30s/it] 988it [22:10, 1.32s/it] 989it [22:11, 1.33s/it] 990it [22:12, 1.33s/it] 991it [22:14, 1.34s/it] 992it [22:15, 1.32s/it] 993it [22:16, 1.31s/it] 994it [22:18, 1.32s/it] 995it [22:19, 1.31s/it] 996it [22:20, 1.30s/it] 997it [22:22, 1.31s/it] 998it [22:23, 1.30s/it] 999it [22:24, 1.30s/it] 1000it [22:25, 1.30s/it] 1000it [22:25, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:26.418085 diff --git a/chunked/d4-dock_100.csv.gz b/chunked/d4-dock_100.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..5bd5c345fe199e940dbd4dac4564aaf1d4202901 --- /dev/null +++ b/chunked/d4-dock_100.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6f67808ab8854441f7f6034476ea80cb703b7624c18b79b9d4f67d49fb2879bf +size 31205209 diff --git a/chunked/d4-dock_100.log b/chunked/d4-dock_100.log new file mode 100644 index 0000000000000000000000000000000000000000..140e1af1bfe61ad886a24a03902b03f20122259a --- /dev/null +++ b/chunked/d4-dock_100.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.31s/it] 3it [00:03, 1.32s/it] 4it [00:05, 1.31s/it] 5it [00:06, 1.30s/it] 6it [00:07, 1.29s/it] 7it [00:08, 1.25s/it] 8it [00:10, 1.26s/it] 9it [00:11, 1.27s/it] 10it [00:12, 1.29s/it] 11it [00:14, 1.27s/it] 12it [00:15, 1.24s/it] 13it [00:16, 1.25s/it] 14it [00:17, 1.27s/it] 15it [00:19, 1.28s/it] 16it [00:20, 1.29s/it] 17it [00:21, 1.31s/it] 18it [00:23, 1.33s/it] 19it [00:24, 1.34s/it] 20it [00:25, 1.35s/it] 21it [00:27, 1.34s/it] 22it [00:28, 1.35s/it] 23it [00:29, 1.34s/it] 24it [00:31, 1.32s/it] 25it [00:32, 1.32s/it] 26it [00:33, 1.32s/it] 27it [00:35, 1.31s/it] 28it [00:36, 1.30s/it] 29it [00:37, 1.30s/it] 30it [00:39, 1.31s/it] 31it [00:40, 1.33s/it] 32it [00:41, 1.33s/it] 33it 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[21:20, 1.38s/it] 950it [21:22, 1.38s/it] 951it [21:23, 1.37s/it] 952it [21:25, 1.36s/it] 953it [21:26, 1.36s/it] 954it [21:27, 1.36s/it] 955it [21:29, 1.37s/it] 956it [21:30, 1.37s/it] 957it [21:31, 1.37s/it] 958it [21:33, 1.37s/it] 959it [21:34, 1.36s/it] 960it [21:35, 1.37s/it] 961it [21:37, 1.37s/it] 962it [21:38, 1.37s/it] 963it [21:40, 1.37s/it] 964it [21:41, 1.37s/it] 965it [21:42, 1.37s/it] 966it [21:44, 1.38s/it] 967it [21:45, 1.38s/it] 968it [21:46, 1.38s/it] 969it [21:48, 1.37s/it] 970it [21:49, 1.38s/it] 971it [21:51, 1.38s/it] 972it [21:52, 1.38s/it] 973it [21:53, 1.38s/it] 974it [21:55, 1.36s/it] 975it [21:56, 1.36s/it] 976it [21:57, 1.37s/it] 977it [21:59, 1.38s/it] 978it [22:00, 1.38s/it] 979it [22:02, 1.38s/it] 980it [22:03, 1.38s/it] 981it [22:04, 1.38s/it] 982it [22:06, 1.39s/it] 983it [22:07, 1.39s/it] 984it [22:09, 1.39s/it] 985it [22:10, 1.39s/it] 986it [22:11, 1.40s/it] 987it [22:13, 1.39s/it] 988it [22:14, 1.39s/it] 989it [22:15, 1.38s/it] 990it [22:17, 1.38s/it] 991it [22:18, 1.37s/it] 992it [22:20, 1.37s/it] 993it [22:21, 1.36s/it] 994it [22:22, 1.36s/it] 995it [22:24, 1.34s/it] 996it [22:25, 1.34s/it] 997it [22:26, 1.34s/it] 998it [22:28, 1.34s/it] 999it [22:29, 1.33s/it] 1000it [22:30, 1.34s/it] 1000it [22:30, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:31.169554 diff --git a/chunked/d4-dock_101.csv.gz b/chunked/d4-dock_101.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..bef79bd49bccead4b5b2262fd25018b160cc179e --- /dev/null +++ b/chunked/d4-dock_101.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6870961e63e36d3fac04adf1ece15ee7f1f10bf8e76d2aef90ab78e80b9f578b +size 30129850 diff --git a/chunked/d4-dock_101.log b/chunked/d4-dock_101.log new file mode 100644 index 0000000000000000000000000000000000000000..a2e4d5ff2660c855547a4a7d1a3cace68acf2b0b --- /dev/null +++ b/chunked/d4-dock_101.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.39s/it] 2it [00:02, 1.36s/it] 3it [00:04, 1.36s/it] 4it [00:05, 1.36s/it] 5it [00:06, 1.36s/it] 6it [00:08, 1.37s/it] 7it [00:09, 1.36s/it] 8it [00:10, 1.35s/it] 9it [00:12, 1.34s/it] 10it [00:13, 1.36s/it] 11it [00:14, 1.37s/it] 12it [00:16, 1.38s/it] 13it [00:17, 1.38s/it] 14it [00:19, 1.39s/it] 15it [00:20, 1.38s/it] 16it [00:21, 1.37s/it] 17it [00:23, 1.37s/it] 18it [00:24, 1.36s/it] 19it [00:25, 1.34s/it] 20it [00:27, 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[21:02, 1.39s/it] 938it [21:03, 1.39s/it] 939it [21:05, 1.39s/it] 940it [21:06, 1.37s/it] 941it [21:08, 1.37s/it] 942it [21:09, 1.35s/it] 943it [21:10, 1.34s/it] 944it [21:12, 1.35s/it] 945it [21:13, 1.36s/it] 946it [21:14, 1.37s/it] 947it [21:16, 1.38s/it] 948it [21:17, 1.39s/it] 949it [21:19, 1.40s/it] 950it [21:20, 1.41s/it] 951it [21:21, 1.40s/it] 952it [21:23, 1.40s/it] 953it [21:24, 1.40s/it] 954it [21:26, 1.39s/it] 955it [21:27, 1.39s/it] 956it [21:28, 1.36s/it] 957it [21:30, 1.34s/it] 958it [21:31, 1.33s/it] 959it [21:32, 1.32s/it] 960it [21:33, 1.31s/it] 961it [21:35, 1.30s/it] 962it [21:36, 1.30s/it] 963it [21:37, 1.30s/it] 964it [21:39, 1.30s/it] 965it [21:40, 1.31s/it] 966it [21:41, 1.29s/it] 967it [21:42, 1.29s/it] 968it [21:44, 1.29s/it] 969it [21:45, 1.29s/it] 970it [21:46, 1.29s/it] 971it [21:48, 1.28s/it] 972it [21:49, 1.29s/it] 973it [21:50, 1.28s/it] 974it [21:51, 1.28s/it] 975it [21:53, 1.28s/it] 976it [21:54, 1.32s/it] 977it [21:55, 1.32s/it] 978it [21:57, 1.32s/it] 979it [21:58, 1.33s/it] 980it [22:00, 1.35s/it] 981it [22:01, 1.36s/it] 982it [22:02, 1.36s/it] 983it [22:04, 1.37s/it] 984it [22:05, 1.37s/it] 985it [22:06, 1.37s/it] 986it [22:08, 1.37s/it] 987it [22:09, 1.37s/it] 988it [22:10, 1.37s/it] 989it [22:12, 1.34s/it] 990it [22:13, 1.33s/it] 991it [22:14, 1.33s/it] 992it [22:16, 1.32s/it] 993it [22:17, 1.32s/it] 994it [22:18, 1.31s/it] 995it [22:20, 1.33s/it] 996it [22:21, 1.33s/it] 997it [22:22, 1.33s/it] 998it [22:24, 1.32s/it] 999it [22:25, 1.32s/it] 1000it [22:26, 1.32s/it] 1000it [22:26, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:27.289904 diff --git a/chunked/d4-dock_102.csv.gz b/chunked/d4-dock_102.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..58c58ba73ab4b8e158ea3dbcfebdbc031d7a7014 --- /dev/null +++ b/chunked/d4-dock_102.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b952906d78c14563256dcb17e218e67e12036e450ba0747999cd574285fbb5cd +size 31518014 diff --git a/chunked/d4-dock_102.log b/chunked/d4-dock_102.log new file mode 100644 index 0000000000000000000000000000000000000000..2ef7f5cc0443fa860ba49a6d76a1b9d162bb7ddf --- /dev/null +++ b/chunked/d4-dock_102.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.38s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.37s/it] 4it [00:05, 1.36s/it] 5it [00:06, 1.35s/it] 6it [00:08, 1.36s/it] 7it 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1.40s/it] 551it [12:22, 1.38s/it] 552it [12:24, 1.38s/it] 553it [12:25, 1.38s/it] 554it [12:27, 1.39s/it] 555it [12:28, 1.38s/it] 556it [12:29, 1.37s/it] 557it [12:31, 1.37s/it] 558it [12:32, 1.37s/it] 559it [12:33, 1.37s/it] 560it [12:35, 1.37s/it] 561it [12:36, 1.37s/it] 562it [12:37, 1.38s/it] 563it [12:39, 1.38s/it] 564it [12:40, 1.38s/it] 565it [12:42, 1.37s/it] 566it [12:43, 1.36s/it] 567it [12:44, 1.37s/it] 568it [12:46, 1.37s/it] 569it [12:47, 1.37s/it] 570it [12:48, 1.37s/it] 571it [12:50, 1.37s/it] 572it [12:51, 1.35s/it] 573it [12:52, 1.35s/it] 574it [12:54, 1.36s/it] 575it [12:55, 1.36s/it] 576it [12:57, 1.36s/it] 577it [12:58, 1.37s/it] 578it [12:59, 1.37s/it] 579it [13:01, 1.37s/it] 580it [13:02, 1.37s/it] 581it [13:03, 1.38s/it] 582it [13:05, 1.36s/it] 583it [13:06, 1.35s/it] 584it [13:07, 1.35s/it] 585it [13:09, 1.35s/it] 586it [13:10, 1.35s/it] 587it [13:11, 1.34s/it] 588it [13:13, 1.35s/it] 589it [13:14, 1.35s/it] 590it [13:16, 1.35s/it] 591it [13:17, 1.34s/it] 592it [13:18, 1.33s/it] 593it [13:19, 1.33s/it] 594it [13:21, 1.33s/it] 595it [13:22, 1.32s/it] 596it [13:23, 1.32s/it] 597it [13:25, 1.34s/it] 598it [13:26, 1.34s/it] 599it [13:27, 1.34s/it] 600it [13:29, 1.34s/it] 601it [13:30, 1.35s/it] 602it [13:32, 1.35s/it] 603it [13:33, 1.35s/it] 604it [13:34, 1.35s/it] 605it [13:36, 1.35s/it] 606it [13:37, 1.35s/it] 607it [13:38, 1.37s/it] 608it [13:40, 1.37s/it] 609it [13:41, 1.37s/it] 610it [13:42, 1.37s/it] 611it [13:44, 1.38s/it] 612it [13:45, 1.36s/it] 613it [13:47, 1.36s/it] 614it [13:48, 1.37s/it] 615it [13:49, 1.38s/it] 616it [13:51, 1.38s/it] 617it [13:52, 1.37s/it] 618it [13:53, 1.38s/it] 619it [13:55, 1.38s/it] 620it [13:56, 1.37s/it] 621it [13:58, 1.36s/it] 622it [13:59, 1.37s/it] 623it [14:00, 1.37s/it] 624it [14:02, 1.36s/it] 625it [14:03, 1.37s/it] 626it [14:04, 1.36s/it] 627it [14:06, 1.37s/it] 628it [14:07, 1.36s/it] 629it [14:08, 1.35s/it] 630it [14:10, 1.35s/it] 631it [14:11, 1.34s/it] 632it [14:12, 1.33s/it] 633it [14:14, 1.33s/it] 634it [14:15, 1.33s/it] 635it [14:16, 1.34s/it] 636it [14:18, 1.33s/it] 637it [14:19, 1.32s/it] 638it [14:20, 1.32s/it] 639it [14:22, 1.32s/it] 640it [14:23, 1.32s/it] 641it [14:24, 1.32s/it] 642it [14:26, 1.34s/it] 643it [14:27, 1.34s/it] 644it [14:28, 1.33s/it] 645it [14:30, 1.33s/it] 646it [14:31, 1.33s/it] 647it [14:32, 1.32s/it] 648it [14:34, 1.34s/it] 649it [14:35, 1.34s/it] 650it [14:36, 1.34s/it] 651it [14:38, 1.34s/it] 652it [14:39, 1.34s/it] 653it [14:40, 1.34s/it] 654it [14:42, 1.34s/it] 655it [14:43, 1.34s/it] 656it [14:44, 1.35s/it] 657it [14:46, 1.34s/it] 658it [14:47, 1.34s/it] 659it [14:48, 1.32s/it] 660it [14:50, 1.29s/it] 661it [14:51, 1.29s/it] 662it [14:52, 1.29s/it] 663it [14:53, 1.29s/it] 664it [14:55, 1.28s/it] 665it [14:56, 1.28s/it] 666it [14:57, 1.30s/it] 667it [14:59, 1.31s/it] 668it [15:00, 1.32s/it] 669it [15:01, 1.31s/it] 670it [15:03, 1.32s/it] 671it [15:04, 1.32s/it] 672it [15:05, 1.30s/it] 673it [15:07, 1.29s/it] 674it [15:08, 1.29s/it] 675it [15:09, 1.30s/it] 676it [15:10, 1.31s/it] 677it [15:12, 1.31s/it] 678it [15:13, 1.32s/it] 679it [15:14, 1.32s/it] 680it [15:16, 1.32s/it] 681it [15:17, 1.31s/it] 682it [15:18, 1.31s/it] 683it [15:20, 1.32s/it] 684it [15:21, 1.32s/it] 685it [15:22, 1.29s/it] 686it [15:23, 1.29s/it] 687it [15:25, 1.29s/it] 688it [15:26, 1.29s/it] 689it [15:27, 1.29s/it] 690it [15:29, 1.29s/it] 691it [15:30, 1.30s/it] 692it [15:31, 1.31s/it] 693it [15:33, 1.28s/it] 694it [15:34, 1.26s/it] 695it [15:35, 1.27s/it] 696it [15:36, 1.28s/it] 697it [15:38, 1.29s/it] 698it [15:39, 1.29s/it] 699it [15:40, 1.29s/it] 700it [15:42, 1.30s/it] 701it [15:43, 1.30s/it] 702it [15:44, 1.31s/it] 703it [15:45, 1.31s/it] 704it [15:47, 1.31s/it] 705it [15:48, 1.31s/it] 706it [15:49, 1.31s/it] 707it [15:51, 1.31s/it] 708it [15:52, 1.30s/it] 709it [15:53, 1.30s/it] 710it [15:55, 1.30s/it] 711it [15:56, 1.32s/it] 712it [15:57, 1.32s/it] 713it [15:59, 1.33s/it] 714it [16:00, 1.32s/it] 715it [16:01, 1.32s/it] 716it [16:03, 1.33s/it] 717it [16:04, 1.33s/it] 718it [16:05, 1.33s/it] 719it [16:07, 1.33s/it] 720it [16:08, 1.34s/it] 721it [16:09, 1.33s/it] 722it [16:11, 1.32s/it] 723it [16:12, 1.32s/it] 724it [16:13, 1.32s/it] 725it [16:15, 1.33s/it] 726it [16:16, 1.33s/it] 727it [16:17, 1.32s/it] 728it [16:18, 1.31s/it] 729it [16:20, 1.31s/it] 730it [16:21, 1.30s/it] 731it [16:22, 1.31s/it] 732it [16:24, 1.33s/it] 733it [16:25, 1.35s/it] 734it [16:27, 1.35s/it] 735it [16:28, 1.34s/it] 736it [16:29, 1.33s/it] 737it [16:30, 1.31s/it] 738it [16:32, 1.31s/it] 739it [16:33, 1.32s/it] 740it [16:34, 1.30s/it] 741it [16:36, 1.29s/it] 742it [16:37, 1.31s/it] 743it [16:38, 1.30s/it] 744it [16:40, 1.30s/it] 745it [16:41, 1.30s/it] 746it [16:42, 1.29s/it] 747it [16:43, 1.28s/it] 748it [16:45, 1.28s/it] 749it [16:46, 1.29s/it] 750it [16:47, 1.30s/it] 751it [16:49, 1.32s/it] 752it [16:50, 1.33s/it] 753it [16:51, 1.35s/it] 754it [16:53, 1.36s/it] 755it [16:54, 1.35s/it] 756it [16:55, 1.33s/it] 757it [16:57, 1.31s/it] 758it [16:58, 1.30s/it] 759it [16:59, 1.31s/it] 760it [17:01, 1.31s/it] 761it [17:02, 1.31s/it] 762it [17:03, 1.30s/it] 763it [17:04, 1.30s/it] 764it [17:06, 1.30s/it] 765it [17:07, 1.31s/it] 766it [17:08, 1.32s/it] 767it [17:10, 1.34s/it] 768it [17:11, 1.34s/it] 769it [17:12, 1.32s/it] 770it [17:14, 1.32s/it] 771it [17:15, 1.32s/it] 772it [17:16, 1.31s/it] 773it [17:18, 1.32s/it] 774it [17:19, 1.30s/it] 775it [17:20, 1.28s/it] 776it [17:21, 1.25s/it] 777it [17:23, 1.24s/it] 778it [17:24, 1.25s/it] 779it [17:25, 1.27s/it] 780it [17:27, 1.29s/it] 781it [17:28, 1.30s/it] 782it [17:29, 1.30s/it] 783it [17:30, 1.30s/it] 784it [17:32, 1.31s/it] 785it [17:33, 1.31s/it] 786it [17:34, 1.31s/it] 787it [17:36, 1.31s/it] 788it [17:37, 1.31s/it] 789it [17:38, 1.31s/it] 790it [17:40, 1.30s/it] 791it [17:41, 1.29s/it] 792it [17:42, 1.29s/it] 793it [17:43, 1.29s/it] 794it [17:45, 1.28s/it] 795it [17:46, 1.28s/it] 796it [17:47, 1.28s/it] 797it [17:49, 1.29s/it] 798it [17:50, 1.30s/it] 799it [17:51, 1.31s/it] 800it [17:52, 1.30s/it] 801it [17:54, 1.30s/it] 802it [17:55, 1.28s/it] 803it [17:56, 1.27s/it] 804it [17:58, 1.29s/it] 805it [17:59, 1.30s/it] 806it [18:00, 1.29s/it] 807it [18:01, 1.27s/it] 808it [18:03, 1.27s/it] 809it [18:04, 1.29s/it] 810it [18:05, 1.29s/it] 811it [18:07, 1.27s/it] 812it [18:08, 1.27s/it] 813it [18:09, 1.29s/it] 814it [18:10, 1.29s/it] 815it [18:12, 1.29s/it] 816it [18:13, 1.29s/it] 817it [18:14, 1.30s/it] 818it [18:16, 1.31s/it] 819it [18:17, 1.31s/it] 820it [18:18, 1.32s/it] 821it [18:20, 1.31s/it] 822it [18:21, 1.28s/it] 823it [18:22, 1.28s/it] 824it [18:23, 1.29s/it] 825it [18:25, 1.28s/it] 826it [18:26, 1.28s/it] 827it [18:27, 1.30s/it] 828it [18:29, 1.28s/it] 829it [18:30, 1.29s/it] 830it [18:31, 1.30s/it] 831it [18:32, 1.28s/it] 832it [18:34, 1.28s/it] 833it [18:35, 1.28s/it] 834it [18:36, 1.30s/it] 835it [18:38, 1.30s/it] 836it [18:39, 1.30s/it] 837it [18:40, 1.30s/it] 838it [18:42, 1.31s/it] 839it [18:43, 1.31s/it] 840it [18:44, 1.32s/it] 841it [18:46, 1.31s/it] 842it [18:47, 1.31s/it] 843it [18:48, 1.33s/it] 844it [18:49, 1.31s/it] 845it [18:51, 1.32s/it] 846it [18:52, 1.31s/it] 847it [18:53, 1.31s/it] 848it [18:55, 1.32s/it] 849it [18:56, 1.31s/it] 850it [18:57, 1.31s/it] 851it [18:59, 1.31s/it] 852it [19:00, 1.31s/it] 853it [19:01, 1.31s/it] 854it [19:03, 1.32s/it] 855it [19:04, 1.32s/it] 856it [19:05, 1.32s/it] 857it [19:07, 1.32s/it] 858it [19:08, 1.32s/it] 859it [19:09, 1.33s/it] 860it [19:11, 1.33s/it] 861it [19:12, 1.34s/it] 862it [19:13, 1.33s/it] 863it [19:15, 1.33s/it] 864it [19:16, 1.32s/it] 865it [19:17, 1.33s/it] 866it [19:19, 1.32s/it] 867it [19:20, 1.32s/it] 868it [19:21, 1.32s/it] 869it [19:22, 1.32s/it] 870it [19:24, 1.34s/it] 871it [19:25, 1.34s/it] 872it [19:27, 1.34s/it] 873it [19:28, 1.33s/it] 874it [19:29, 1.33s/it] 875it [19:31, 1.34s/it] 876it [19:32, 1.35s/it] 877it [19:33, 1.35s/it] 878it [19:35, 1.34s/it] 879it [19:36, 1.33s/it] 880it [19:37, 1.33s/it] 881it [19:39, 1.32s/it] 882it [19:40, 1.32s/it] 883it [19:41, 1.32s/it] 884it [19:42, 1.32s/it] 885it [19:44, 1.31s/it] 886it [19:45, 1.31s/it] 887it [19:46, 1.31s/it] 888it [19:48, 1.30s/it] 889it [19:49, 1.30s/it] 890it [19:50, 1.29s/it] 891it [19:52, 1.29s/it] 892it [19:53, 1.31s/it] 893it [19:54, 1.32s/it] 894it [19:56, 1.31s/it] 895it [19:57, 1.31s/it] 896it [19:58, 1.31s/it] 897it [19:59, 1.31s/it] 898it [20:01, 1.32s/it] 899it [20:02, 1.33s/it] 900it [20:03, 1.32s/it] 901it [20:05, 1.32s/it] 902it [20:06, 1.32s/it] 903it [20:07, 1.32s/it] 904it [20:09, 1.32s/it] 905it [20:10, 1.31s/it] 906it [20:11, 1.29s/it] 907it [20:13, 1.29s/it] 908it [20:14, 1.28s/it] 909it [20:15, 1.28s/it] 910it [20:16, 1.30s/it] 911it [20:18, 1.31s/it] 912it [20:19, 1.30s/it] 913it [20:20, 1.30s/it] 914it [20:22, 1.30s/it] 915it [20:23, 1.32s/it] 916it [20:24, 1.31s/it] 917it [20:26, 1.30s/it] 918it [20:27, 1.31s/it] 919it [20:28, 1.32s/it] 920it [20:30, 1.32s/it] 921it [20:31, 1.33s/it] 922it [20:32, 1.33s/it] 923it [20:34, 1.32s/it] 924it [20:35, 1.32s/it] 925it [20:36, 1.33s/it] 926it [20:38, 1.34s/it] 927it [20:39, 1.34s/it] 928it [20:40, 1.33s/it] 929it [20:41, 1.31s/it] 930it [20:43, 1.30s/it] 931it [20:44, 1.29s/it] 932it [20:45, 1.29s/it] 933it [20:47, 1.30s/it] 934it [20:48, 1.31s/it] 935it [20:49, 1.32s/it] 936it [20:51, 1.31s/it] 937it [20:52, 1.30s/it] 938it [20:53, 1.30s/it] 939it [20:54, 1.28s/it] 940it [20:56, 1.29s/it] 941it [20:57, 1.30s/it] 942it [20:58, 1.29s/it] 943it [21:00, 1.29s/it] 944it [21:01, 1.29s/it] 945it [21:02, 1.28s/it] 946it [21:03, 1.29s/it] 947it [21:05, 1.28s/it] 948it [21:06, 1.28s/it] 949it [21:07, 1.28s/it] 950it [21:09, 1.30s/it] 951it [21:10, 1.31s/it] 952it [21:11, 1.31s/it] 953it [21:13, 1.32s/it] 954it [21:14, 1.30s/it] 955it [21:15, 1.31s/it] 956it [21:17, 1.32s/it] 957it [21:18, 1.31s/it] 958it [21:19, 1.30s/it] 959it [21:20, 1.30s/it] 960it [21:22, 1.30s/it] 961it [21:23, 1.29s/it] 962it [21:24, 1.28s/it] 963it [21:26, 1.30s/it] 964it [21:27, 1.30s/it] 965it [21:28, 1.29s/it] 966it [21:29, 1.29s/it] 967it [21:31, 1.30s/it] 968it [21:32, 1.30s/it] 969it [21:33, 1.29s/it] 970it [21:35, 1.30s/it] 971it [21:36, 1.32s/it] 972it [21:37, 1.31s/it] 973it [21:39, 1.32s/it] 974it [21:40, 1.33s/it] 975it [21:41, 1.32s/it] 976it [21:43, 1.33s/it] 977it [21:44, 1.33s/it] 978it [21:45, 1.33s/it] 979it [21:47, 1.32s/it] 980it [21:48, 1.31s/it] 981it [21:49, 1.32s/it] 982it [21:51, 1.31s/it] 983it [21:52, 1.29s/it] 984it [21:53, 1.30s/it] 985it [21:54, 1.30s/it] 986it [21:56, 1.31s/it] 987it [21:57, 1.30s/it] 988it [21:58, 1.30s/it] 989it [22:00, 1.30s/it] 990it [22:01, 1.31s/it] 991it [22:02, 1.31s/it] 992it [22:04, 1.30s/it] 993it [22:05, 1.30s/it] 994it [22:06, 1.30s/it] 995it [22:07, 1.30s/it] 996it [22:09, 1.28s/it] 997it [22:10, 1.28s/it] 998it [22:11, 1.28s/it] 999it [22:13, 1.29s/it] 1000it [22:14, 1.28s/it] 1000it [22:14, 1.33s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:14.764755 diff --git a/chunked/d4-dock_103.csv.gz b/chunked/d4-dock_103.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..31b75d488702f60708b06be157f048e9a1ba4584 --- /dev/null +++ b/chunked/d4-dock_103.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6924693a0d80a71663a5b25c8675d4b67edc516d404056bc12ff5c9de45533f8 +size 29907551 diff --git a/chunked/d4-dock_103.log b/chunked/d4-dock_103.log new file mode 100644 index 0000000000000000000000000000000000000000..85badec14ac23626f7cbdad5319f788cb0bd19a7 --- /dev/null +++ b/chunked/d4-dock_103.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.27s/it] 2it [00:02, 1.28s/it] 3it [00:03, 1.27s/it] 4it [00:05, 1.29s/it] 5it [00:06, 1.30s/it] 6it [00:07, 1.28s/it] 7it [00:08, 1.27s/it] 8it [00:10, 1.28s/it] 9it [00:11, 1.28s/it] 10it [00:12, 1.26s/it] 11it [00:13, 1.25s/it] 12it [00:15, 1.24s/it] 13it [00:16, 1.26s/it] 14it [00:17, 1.26s/it] 15it [00:19, 1.27s/it] 16it [00:20, 1.27s/it] 17it [00:21, 1.28s/it] 18it [00:22, 1.27s/it] 19it [00:24, 1.27s/it] 20it [00:25, 1.28s/it] 21it [00:26, 1.28s/it] 22it [00:27, 1.26s/it] 23it [00:29, 1.26s/it] 24it [00:30, 1.28s/it] 25it [00:31, 1.27s/it] 26it [00:33, 1.28s/it] 27it [00:34, 1.28s/it] 28it [00:35, 1.29s/it] 29it [00:36, 1.29s/it] 30it [00:38, 1.29s/it] 31it [00:39, 1.29s/it] 32it [00:40, 1.29s/it] 33it [00:42, 1.29s/it] 34it [00:43, 1.29s/it] 35it [00:44, 1.27s/it] 36it [00:45, 1.28s/it] 37it [00:47, 1.29s/it] 38it 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1.29s/it] 996it [22:32, 1.29s/it] 997it [22:33, 1.28s/it] 998it [22:34, 1.31s/it] 999it [22:36, 1.32s/it] 1000it [22:37, 1.35s/it] 1000it [22:37, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:38.076241 diff --git a/chunked/d4-dock_104.csv.gz b/chunked/d4-dock_104.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..9510e08b94ba1af03bd34797cc4a9aa79f5de174 --- /dev/null +++ b/chunked/d4-dock_104.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7c70a726235565e18860072a31e2b4f39357af98c83517d375ea7a688766a26c +size 30460615 diff --git a/chunked/d4-dock_104.log b/chunked/d4-dock_104.log new file mode 100644 index 0000000000000000000000000000000000000000..2b7e786ccbf497d0d321e4513e6912ea971cb117 --- /dev/null +++ b/chunked/d4-dock_104.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.37s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.39s/it] 4it [00:05, 1.38s/it] 5it [00:06, 1.34s/it] 6it [00:08, 1.32s/it] 7it [00:09, 1.30s/it] 8it [00:10, 1.33s/it] 9it [00:12, 1.35s/it] 10it [00:13, 1.35s/it] 11it [00:14, 1.35s/it] 12it [00:16, 1.36s/it] 13it [00:17, 1.37s/it] 14it [00:18, 1.38s/it] 15it [00:20, 1.39s/it] 16it [00:21, 1.40s/it] 17it [00:23, 1.41s/it] 18it [00:24, 1.38s/it] 19it [00:25, 1.36s/it] 20it [00:27, 1.34s/it] 21it [00:28, 1.33s/it] 22it [00:29, 1.32s/it] 23it [00:31, 1.30s/it] 24it [00:32, 1.30s/it] 25it [00:33, 1.28s/it] 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1.37s/it] 901it [20:26, 1.37s/it] 902it [20:28, 1.38s/it] 903it [20:29, 1.38s/it] 904it [20:30, 1.38s/it] 905it [20:32, 1.38s/it] 906it [20:33, 1.37s/it] 907it [20:34, 1.36s/it] 908it [20:36, 1.36s/it] 909it [20:37, 1.37s/it] 910it [20:39, 1.37s/it] 911it [20:40, 1.38s/it] 912it [20:41, 1.39s/it] 913it [20:43, 1.37s/it] 914it [20:44, 1.36s/it] 915it [20:45, 1.37s/it] 916it [20:47, 1.37s/it] 917it [20:48, 1.37s/it] 918it [20:50, 1.36s/it] 919it [20:51, 1.36s/it] 920it [20:52, 1.36s/it] 921it [20:54, 1.37s/it] 922it [20:55, 1.37s/it] 923it [20:56, 1.38s/it] 924it [20:58, 1.38s/it] 925it [20:59, 1.36s/it] 926it [21:00, 1.35s/it] 927it [21:02, 1.36s/it] 928it [21:03, 1.36s/it] 929it [21:05, 1.36s/it] 930it [21:06, 1.35s/it] 931it [21:07, 1.36s/it] 932it [21:09, 1.37s/it] 933it [21:10, 1.39s/it] 934it [21:11, 1.39s/it] 935it [21:13, 1.38s/it] 936it [21:14, 1.37s/it] 937it [21:15, 1.36s/it] 938it [21:17, 1.37s/it] 939it [21:18, 1.37s/it] 940it [21:20, 1.37s/it] 941it [21:21, 1.36s/it] 942it [21:22, 1.34s/it] 943it [21:24, 1.35s/it] 944it [21:25, 1.36s/it] 945it [21:26, 1.36s/it] 946it [21:28, 1.36s/it] 947it [21:29, 1.36s/it] 948it [21:30, 1.37s/it] 949it [21:32, 1.38s/it] 950it [21:33, 1.36s/it] 951it [21:35, 1.35s/it] 952it [21:36, 1.34s/it] 953it [21:37, 1.35s/it] 954it [21:39, 1.36s/it] 955it [21:40, 1.37s/it] 956it [21:41, 1.39s/it] 957it [21:43, 1.38s/it] 958it [21:44, 1.38s/it] 959it [21:45, 1.37s/it] 960it [21:47, 1.39s/it] 961it [21:48, 1.39s/it] 962it [21:50, 1.40s/it] 963it [21:51, 1.40s/it] 964it [21:53, 1.40s/it] 965it [21:54, 1.39s/it] 966it [21:55, 1.37s/it] 967it [21:57, 1.37s/it] 968it [21:58, 1.35s/it] 969it [21:59, 1.35s/it] 970it [22:01, 1.36s/it] 971it [22:02, 1.36s/it] 972it [22:03, 1.35s/it] 973it [22:05, 1.35s/it] 974it [22:06, 1.36s/it] 975it [22:07, 1.37s/it] 976it [22:09, 1.37s/it] 977it [22:10, 1.36s/it] 978it [22:12, 1.36s/it] 979it [22:13, 1.37s/it] 980it [22:14, 1.35s/it] 981it [22:16, 1.35s/it] 982it [22:17, 1.34s/it] 983it [22:18, 1.33s/it] 984it [22:19, 1.32s/it] 985it [22:21, 1.33s/it] 986it [22:22, 1.34s/it] 987it [22:24, 1.35s/it] 988it [22:25, 1.35s/it] 989it [22:26, 1.35s/it] 990it [22:28, 1.34s/it] 991it [22:29, 1.34s/it] 992it [22:30, 1.34s/it] 993it [22:32, 1.34s/it] 994it [22:33, 1.33s/it] 995it [22:34, 1.32s/it] 996it [22:36, 1.32s/it] 997it [22:37, 1.31s/it] 998it [22:38, 1.31s/it] 999it [22:39, 1.32s/it] 1000it [22:41, 1.32s/it] 1000it [22:41, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:41.777296 diff --git a/chunked/d4-dock_105.csv.gz b/chunked/d4-dock_105.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..84e20665a280fcbb4e85929d924d50f498cd61ec --- /dev/null +++ b/chunked/d4-dock_105.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6759c65d52f2cfc2aca2f8196e28e4bf21c7833c155f281c641f88377c7b60a +size 30646789 diff --git a/chunked/d4-dock_105.log b/chunked/d4-dock_105.log new file mode 100644 index 0000000000000000000000000000000000000000..7c965452c7111ce381106a0890c5c85e9fc032e4 --- /dev/null +++ b/chunked/d4-dock_105.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.39s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.38s/it] 4it [00:05, 1.38s/it] 5it [00:06, 1.37s/it] 6it [00:08, 1.36s/it] 7it [00:09, 1.36s/it] 8it [00:10, 1.36s/it] 9it [00:12, 1.38s/it] 10it [00:13, 1.38s/it] 11it [00:15, 1.37s/it] 12it [00:16, 1.36s/it] 13it [00:17, 1.36s/it] 14it [00:19, 1.36s/it] 15it [00:20, 1.35s/it] 16it [00:21, 1.35s/it] 17it [00:23, 1.35s/it] 18it [00:24, 1.34s/it] 19it [00:25, 1.36s/it] 20it [00:27, 1.36s/it] 21it [00:28, 1.36s/it] 22it [00:29, 1.36s/it] 23it [00:31, 1.37s/it] 24it [00:32, 1.37s/it] 25it [00:34, 1.36s/it] 26it [00:35, 1.34s/it] 27it [00:36, 1.33s/it] 28it [00:38, 1.34s/it] 29it [00:39, 1.34s/it] 30it [00:40, 1.35s/it] 31it [00:42, 1.35s/it] 32it [00:43, 1.36s/it] 33it [00:44, 1.34s/it] 34it [00:46, 1.32s/it] 35it [00:47, 1.30s/it] 36it [00:48, 1.29s/it] 37it [00:49, 1.31s/it] 38it [00:51, 1.34s/it] 39it [00:52, 1.33s/it] 40it [00:53, 1.33s/it] 41it [00:55, 1.32s/it] 42it [00:56, 1.32s/it] 43it [00:57, 1.33s/it] 44it [00:59, 1.36s/it] 45it [01:00, 1.37s/it] 46it [01:02, 1.39s/it] 47it [01:03, 1.40s/it] 48it [01:05, 1.41s/it] 49it [01:06, 1.38s/it] 50it [01:07, 1.37s/it] 51it [01:09, 1.37s/it] 52it [01:10, 1.36s/it] 53it [01:11, 1.37s/it] 54it [01:13, 1.36s/it] 55it [01:14, 1.34s/it] 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1.26s/it] 888it [19:30, 1.26s/it] 889it [19:31, 1.25s/it] 890it [19:32, 1.26s/it] 891it [19:34, 1.28s/it] 892it [19:35, 1.30s/it] 893it [19:36, 1.29s/it] 894it [19:38, 1.29s/it] 895it [19:39, 1.33s/it] 896it [19:40, 1.35s/it] 897it [19:42, 1.36s/it] 898it [19:43, 1.35s/it] 899it [19:44, 1.35s/it] 900it [19:46, 1.35s/it] 901it [19:47, 1.34s/it] 902it [19:48, 1.34s/it] 903it [19:50, 1.34s/it] 904it [19:51, 1.34s/it] 905it [19:52, 1.34s/it] 906it [19:54, 1.33s/it] 907it [19:55, 1.33s/it] 908it [19:56, 1.33s/it] 909it [19:58, 1.33s/it] 910it [19:59, 1.33s/it] 911it [20:00, 1.34s/it] 912it [20:02, 1.34s/it] 913it [20:03, 1.34s/it] 914it [20:05, 1.34s/it] 915it [20:06, 1.34s/it] 916it [20:07, 1.34s/it] 917it [20:09, 1.34s/it] 918it [20:10, 1.34s/it] 919it [20:11, 1.34s/it] 920it [20:13, 1.35s/it] 921it [20:14, 1.35s/it] 922it [20:15, 1.35s/it] 923it [20:17, 1.35s/it] 924it [20:18, 1.35s/it] 925it [20:19, 1.35s/it] 926it [20:21, 1.35s/it] 927it [20:22, 1.36s/it] 928it [20:23, 1.36s/it] 929it [20:25, 1.35s/it] 930it [20:26, 1.34s/it] 931it [20:27, 1.34s/it] 932it [20:29, 1.35s/it] 933it [20:30, 1.35s/it] 934it [20:31, 1.35s/it] 935it [20:33, 1.36s/it] 936it [20:34, 1.37s/it] 937it [20:36, 1.37s/it] 938it [20:37, 1.38s/it] 939it [20:38, 1.38s/it] 940it [20:40, 1.38s/it] 941it [20:41, 1.38s/it] 942it [20:43, 1.38s/it] 943it [20:44, 1.37s/it] 944it [20:45, 1.36s/it] 945it [20:47, 1.37s/it] 946it [20:48, 1.36s/it] 947it [20:49, 1.36s/it] 948it [20:51, 1.35s/it] 949it [20:52, 1.34s/it] 950it [20:53, 1.34s/it] 951it [20:55, 1.34s/it] 952it [20:56, 1.34s/it] 953it [20:57, 1.34s/it] 954it [20:59, 1.34s/it] 955it [21:00, 1.35s/it] 956it [21:01, 1.35s/it] 957it [21:03, 1.34s/it] 958it [21:04, 1.33s/it] 959it [21:05, 1.33s/it] 960it [21:07, 1.33s/it] 961it [21:08, 1.34s/it] 962it [21:09, 1.35s/it] 963it [21:11, 1.35s/it] 964it [21:12, 1.34s/it] 965it [21:13, 1.35s/it] 966it [21:15, 1.35s/it] 967it [21:16, 1.34s/it] 968it [21:17, 1.35s/it] 969it [21:19, 1.35s/it] 970it [21:20, 1.34s/it] 971it [21:21, 1.34s/it] 972it [21:23, 1.34s/it] 973it [21:24, 1.34s/it] 974it [21:26, 1.34s/it] 975it [21:27, 1.34s/it] 976it [21:28, 1.34s/it] 977it [21:30, 1.34s/it] 978it [21:31, 1.34s/it] 979it [21:32, 1.35s/it] 980it [21:34, 1.35s/it] 981it [21:35, 1.35s/it] 982it [21:36, 1.35s/it] 983it [21:38, 1.34s/it] 984it [21:39, 1.34s/it] 985it [21:40, 1.35s/it] 986it [21:42, 1.35s/it] 987it [21:43, 1.35s/it] 988it [21:44, 1.34s/it] 989it [21:46, 1.34s/it] 990it [21:47, 1.35s/it] 991it [21:48, 1.34s/it] 992it [21:50, 1.35s/it] 993it [21:51, 1.34s/it] 994it [21:52, 1.34s/it] 995it [21:54, 1.34s/it] 996it [21:55, 1.34s/it] 997it [21:56, 1.35s/it] 998it [21:58, 1.35s/it] 999it [21:59, 1.35s/it] 1000it [22:00, 1.33s/it] 1000it [22:00, 1.32s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:01.423345 diff --git a/chunked/d4-dock_106.csv.gz b/chunked/d4-dock_106.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..c955969c1f8d44b03ee6bc416bf026f2c74d866a --- /dev/null +++ b/chunked/d4-dock_106.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:036c04aa2376c9f8203a75047218ea5dfab48f2333f7d4827a361796daeb02ac +size 30283566 diff --git a/chunked/d4-dock_106.log b/chunked/d4-dock_106.log new file mode 100644 index 0000000000000000000000000000000000000000..af5b1989f62ed72939e60cfd5b65851818435061 --- /dev/null +++ b/chunked/d4-dock_106.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.33s/it] 2it [00:02, 1.35s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.35s/it] 5it [00:06, 1.37s/it] 6it [00:08, 1.38s/it] 7it [00:09, 1.37s/it] 8it [00:10, 1.37s/it] 9it [00:12, 1.36s/it] 10it [00:13, 1.36s/it] 11it [00:15, 1.37s/it] 12it [00:16, 1.39s/it] 13it [00:17, 1.39s/it] 14it [00:19, 1.39s/it] 15it [00:20, 1.39s/it] 16it [00:22, 1.39s/it] 17it [00:23, 1.40s/it] 18it [00:24, 1.39s/it] 19it [00:26, 1.38s/it] 20it [00:27, 1.36s/it] 21it [00:28, 1.33s/it] 22it [00:30, 1.35s/it] 23it [00:31, 1.34s/it] 24it [00:32, 1.34s/it] 25it [00:34, 1.35s/it] 26it [00:35, 1.35s/it] 27it [00:36, 1.35s/it] 28it [00:38, 1.36s/it] 29it [00:39, 1.35s/it] 30it [00:40, 1.33s/it] 31it [00:42, 1.32s/it] 32it [00:43, 1.31s/it] 33it [00:44, 1.30s/it] 34it [00:46, 1.31s/it] 35it [00:47, 1.33s/it] 36it [00:48, 1.35s/it] 37it [00:50, 1.36s/it] 38it [00:51, 1.35s/it] 39it [00:52, 1.34s/it] 40it [00:54, 1.35s/it] 41it [00:55, 1.36s/it] 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1.37s/it] 999it [22:19, 1.37s/it] 1000it [22:21, 1.36s/it] 1000it [22:21, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:21.557067 diff --git a/chunked/d4-dock_107.csv.gz b/chunked/d4-dock_107.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..cde458c17e919b5e744f53d97967b84cd6c29610 --- /dev/null +++ b/chunked/d4-dock_107.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:44466a3183eab8fb004391f1cb2c8ef4986a378eb0b37c5f52569205b16920e9 +size 30270722 diff --git a/chunked/d4-dock_107.log b/chunked/d4-dock_107.log new file mode 100644 index 0000000000000000000000000000000000000000..221d650644c6e52f2da3a227bc3e87101bcfbae3 --- /dev/null +++ b/chunked/d4-dock_107.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.29s/it] 2it [00:02, 1.29s/it] 3it [00:03, 1.29s/it] 4it [00:05, 1.28s/it] 5it [00:06, 1.28s/it] 6it [00:07, 1.28s/it] 7it [00:08, 1.28s/it] 8it [00:10, 1.27s/it] 9it [00:11, 1.28s/it] 10it [00:12, 1.28s/it] 11it [00:14, 1.28s/it] 12it [00:15, 1.28s/it] 13it [00:16, 1.28s/it] 14it [00:17, 1.29s/it] 15it [00:19, 1.30s/it] 16it [00:20, 1.30s/it] 17it [00:21, 1.31s/it] 18it [00:23, 1.31s/it] 19it [00:24, 1.31s/it] 20it [00:25, 1.30s/it] 21it [00:27, 1.30s/it] 22it [00:28, 1.30s/it] 23it [00:29, 1.30s/it] 24it [00:31, 1.30s/it] 25it [00:32, 1.31s/it] 26it [00:33, 1.31s/it] 27it [00:34, 1.31s/it] 28it [00:36, 1.31s/it] 29it 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1.30s/it] 987it [21:19, 1.30s/it] 988it [21:21, 1.30s/it] 989it [21:22, 1.30s/it] 990it [21:23, 1.30s/it] 991it [21:24, 1.29s/it] 992it [21:26, 1.28s/it] 993it [21:27, 1.27s/it] 994it [21:28, 1.26s/it] 995it [21:29, 1.26s/it] 996it [21:31, 1.28s/it] 997it [21:32, 1.28s/it] 998it [21:33, 1.29s/it] 999it [21:35, 1.29s/it] 1000it [21:36, 1.29s/it] 1000it [21:36, 1.30s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:36.853703 diff --git a/chunked/d4-dock_108.csv.gz b/chunked/d4-dock_108.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..f0e15e9105bc950a49b7493ef5d07ccedd6ea528 --- /dev/null +++ b/chunked/d4-dock_108.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2f97ba47f8d715ae871f2d9321abc9863a23894f4ab0b07dbe6ab4b64c9d09d3 +size 30090946 diff --git a/chunked/d4-dock_108.log b/chunked/d4-dock_108.log new file mode 100644 index 0000000000000000000000000000000000000000..df810f47d386d4d7529986558ca96b963617ac2d --- /dev/null +++ b/chunked/d4-dock_108.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.36s/it] 3it [00:04, 1.36s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.38s/it] 6it [00:08, 1.38s/it] 7it [00:09, 1.37s/it] 8it [00:10, 1.37s/it] 9it [00:12, 1.38s/it] 10it [00:13, 1.38s/it] 11it [00:15, 1.39s/it] 12it [00:16, 1.40s/it] 13it [00:17, 1.40s/it] 14it [00:19, 1.39s/it] 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[22:03, 1.38s/it] 974it [22:05, 1.38s/it] 975it [22:06, 1.39s/it] 976it [22:07, 1.40s/it] 977it [22:09, 1.40s/it] 978it [22:10, 1.40s/it] 979it [22:12, 1.40s/it] 980it [22:13, 1.39s/it] 981it [22:14, 1.40s/it] 982it [22:16, 1.38s/it] 983it [22:17, 1.38s/it] 984it [22:19, 1.39s/it] 985it [22:20, 1.38s/it] 986it [22:21, 1.37s/it] 987it [22:23, 1.37s/it] 988it [22:24, 1.39s/it] 989it [22:25, 1.37s/it] 990it [22:27, 1.35s/it] 991it [22:28, 1.34s/it] 992it [22:29, 1.35s/it] 993it [22:31, 1.32s/it] 994it [22:32, 1.28s/it] 995it [22:33, 1.27s/it] 996it [22:34, 1.26s/it] 997it [22:36, 1.26s/it] 998it [22:37, 1.26s/it] 999it [22:38, 1.28s/it] 1000it [22:40, 1.31s/it] 1000it [22:40, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:40.499069 diff --git a/chunked/d4-dock_109.csv.gz b/chunked/d4-dock_109.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..9335fe1835f1e3cde7f1f8e0baccbf8a16f99cc8 --- /dev/null +++ b/chunked/d4-dock_109.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:575e95f5b3146b887e07713b2d1b6b29ddd52b97727cb2f03dc1364ae39eed44 +size 30545474 diff --git a/chunked/d4-dock_109.log b/chunked/d4-dock_109.log new file mode 100644 index 0000000000000000000000000000000000000000..54c63392176c1f4c923492b1c5009da486df0fe1 --- /dev/null +++ b/chunked/d4-dock_109.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.32s/it] 2it 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[21:32, 1.38s/it] 962it [21:33, 1.38s/it] 963it [21:35, 1.38s/it] 964it [21:36, 1.38s/it] 965it [21:38, 1.38s/it] 966it [21:39, 1.40s/it] 967it [21:41, 1.42s/it] 968it [21:42, 1.41s/it] 969it [21:43, 1.39s/it] 970it [21:45, 1.37s/it] 971it [21:46, 1.37s/it] 972it [21:47, 1.38s/it] 973it [21:49, 1.38s/it] 974it [21:50, 1.38s/it] 975it [21:51, 1.38s/it] 976it [21:53, 1.38s/it] 977it [21:54, 1.38s/it] 978it [21:56, 1.39s/it] 979it [21:57, 1.39s/it] 980it [21:58, 1.39s/it] 981it [22:00, 1.39s/it] 982it [22:01, 1.38s/it] 983it [22:03, 1.37s/it] 984it [22:04, 1.36s/it] 985it [22:05, 1.35s/it] 986it [22:07, 1.36s/it] 987it [22:08, 1.36s/it] 988it [22:09, 1.36s/it] 989it [22:11, 1.35s/it] 990it [22:12, 1.35s/it] 991it [22:13, 1.34s/it] 992it [22:15, 1.34s/it] 993it [22:16, 1.34s/it] 994it [22:17, 1.33s/it] 995it [22:19, 1.32s/it] 996it [22:20, 1.33s/it] 997it [22:21, 1.34s/it] 998it [22:23, 1.33s/it] 999it [22:24, 1.34s/it] 1000it [22:25, 1.34s/it] 1000it [22:25, 1.35s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:26.253099 diff --git a/chunked/d4-dock_110.csv.gz b/chunked/d4-dock_110.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..9888b3bd473c43cb57688bbe00f52d333686701b --- /dev/null +++ b/chunked/d4-dock_110.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5cea6974f15dfd48ddf6f139c839541f6725078c5c242b6137cd3ac033677193 +size 30056256 diff --git a/chunked/d4-dock_110.log b/chunked/d4-dock_110.log new file mode 100644 index 0000000000000000000000000000000000000000..0b7cb19e07c4135e81ca943bac235500a79e813a --- /dev/null +++ b/chunked/d4-dock_110.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.36s/it] 2it [00:02, 1.36s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.38s/it] 6it [00:08, 1.38s/it] 7it [00:09, 1.39s/it] 8it [00:11, 1.40s/it] 9it [00:12, 1.38s/it] 10it [00:13, 1.36s/it] 11it [00:15, 1.38s/it] 12it [00:16, 1.39s/it] 13it [00:17, 1.39s/it] 14it [00:19, 1.40s/it] 15it [00:20, 1.40s/it] 16it [00:22, 1.38s/it] 17it [00:23, 1.37s/it] 18it [00:24, 1.38s/it] 19it [00:26, 1.37s/it] 20it [00:27, 1.37s/it] 21it [00:28, 1.35s/it] 22it [00:30, 1.34s/it] 23it [00:31, 1.31s/it] 24it [00:32, 1.32s/it] 25it [00:34, 1.33s/it] 26it [00:35, 1.35s/it] 27it [00:36, 1.37s/it] 28it [00:38, 1.37s/it] 29it [00:39, 1.34s/it] 30it [00:40, 1.33s/it] 31it [00:42, 1.34s/it] 32it [00:43, 1.35s/it] 33it 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[21:34, 1.37s/it] 950it [21:36, 1.35s/it] 951it [21:37, 1.35s/it] 952it [21:38, 1.35s/it] 953it [21:40, 1.35s/it] 954it [21:41, 1.37s/it] 955it [21:43, 1.36s/it] 956it [21:44, 1.35s/it] 957it [21:45, 1.35s/it] 958it [21:47, 1.35s/it] 959it [21:48, 1.35s/it] 960it [21:49, 1.34s/it] 961it [21:51, 1.35s/it] 962it [21:52, 1.36s/it] 963it [21:53, 1.36s/it] 964it [21:55, 1.37s/it] 965it [21:56, 1.37s/it] 966it [21:57, 1.36s/it] 967it [21:59, 1.36s/it] 968it [22:00, 1.36s/it] 969it [22:02, 1.36s/it] 970it [22:03, 1.35s/it] 971it [22:04, 1.34s/it] 972it [22:06, 1.34s/it] 973it [22:07, 1.34s/it] 974it [22:08, 1.31s/it] 975it [22:09, 1.28s/it] 976it [22:11, 1.27s/it] 977it [22:12, 1.26s/it] 978it [22:13, 1.25s/it] 979it [22:14, 1.25s/it] 980it [22:15, 1.24s/it] 981it [22:17, 1.23s/it] 982it [22:18, 1.22s/it] 983it [22:19, 1.21s/it] 984it [22:20, 1.20s/it] 985it [22:22, 1.25s/it] 986it [22:23, 1.29s/it] 987it [22:24, 1.32s/it] 988it [22:26, 1.34s/it] 989it [22:27, 1.37s/it] 990it [22:29, 1.39s/it] 991it [22:30, 1.38s/it] 992it [22:31, 1.38s/it] 993it [22:33, 1.38s/it] 994it [22:34, 1.39s/it] 995it [22:35, 1.36s/it] 996it [22:37, 1.35s/it] 997it [22:38, 1.34s/it] 998it [22:40, 1.36s/it] 999it [22:41, 1.36s/it] 1000it [22:42, 1.37s/it] 1000it [22:42, 1.36s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:43.259226 diff --git a/chunked/d4-dock_111.csv.gz b/chunked/d4-dock_111.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..ec0a40785334eab578b1c10e8d5146227461aa12 --- /dev/null +++ b/chunked/d4-dock_111.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9d5f72799c18133f39714d53bb374d720bd6917727e365056a248c1417e4df72 +size 29500196 diff --git a/chunked/d4-dock_111.log b/chunked/d4-dock_111.log new file mode 100644 index 0000000000000000000000000000000000000000..290229dcb7faac2acbcfd0dc5bd5779874d60942 --- /dev/null +++ b/chunked/d4-dock_111.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.35s/it] 2it [00:02, 1.32s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.37s/it] 6it [00:08, 1.37s/it] 7it [00:09, 1.38s/it] 8it [00:10, 1.38s/it] 9it [00:12, 1.39s/it] 10it [00:13, 1.39s/it] 11it [00:15, 1.39s/it] 12it [00:16, 1.40s/it] 13it [00:17, 1.41s/it] 14it [00:19, 1.39s/it] 15it [00:20, 1.38s/it] 16it [00:22, 1.39s/it] 17it [00:23, 1.40s/it] 18it [00:24, 1.40s/it] 19it [00:26, 1.38s/it] 20it [00:27, 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1.39s/it] 979it [21:12, 1.38s/it] 980it [21:13, 1.39s/it] 981it [21:14, 1.38s/it] 982it [21:16, 1.37s/it] 983it [21:17, 1.37s/it] 984it [21:18, 1.35s/it] 985it [21:20, 1.35s/it] 986it [21:21, 1.36s/it] 987it [21:23, 1.37s/it] 988it [21:24, 1.36s/it] 989it [21:25, 1.37s/it] 990it [21:27, 1.38s/it] 991it [21:28, 1.37s/it] 992it [21:29, 1.37s/it] 993it [21:31, 1.38s/it] 994it [21:32, 1.38s/it] 995it [21:34, 1.39s/it] 996it [21:35, 1.41s/it] 997it [21:37, 1.41s/it] 998it [21:38, 1.39s/it] 999it [21:39, 1.38s/it] 1000it [21:41, 1.38s/it] 1000it [21:41, 1.30s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:21:41.593087 diff --git a/chunked/d4-dock_112.csv.gz b/chunked/d4-dock_112.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..b60a5a15325184ca310c4fa1b16506063c12abc3 --- /dev/null +++ b/chunked/d4-dock_112.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:de2e0e55f599b9ce8dbacaf20993a2155e4f6d91bfc3455528474ab8253b357f +size 29895158 diff --git a/chunked/d4-dock_112.log b/chunked/d4-dock_112.log new file mode 100644 index 0000000000000000000000000000000000000000..ad4bbfab5a01ab96b3ad8ef0c2df622e68cf88d1 --- /dev/null +++ b/chunked/d4-dock_112.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.36s/it] 2it [00:02, 1.34s/it] 3it [00:04, 1.34s/it] 4it [00:05, 1.31s/it] 5it [00:06, 1.31s/it] 6it [00:07, 1.30s/it] 7it 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1.27s/it] 883it [19:35, 1.28s/it] 884it [19:37, 1.27s/it] 885it [19:38, 1.27s/it] 886it [19:39, 1.28s/it] 887it [19:41, 1.28s/it] 888it [19:42, 1.28s/it] 889it [19:43, 1.28s/it] 890it [19:44, 1.28s/it] 891it [19:46, 1.29s/it] 892it [19:47, 1.30s/it] 893it [19:48, 1.30s/it] 894it [19:50, 1.31s/it] 895it [19:51, 1.31s/it] 896it [19:52, 1.32s/it] 897it [19:54, 1.33s/it] 898it [19:55, 1.33s/it] 899it [19:56, 1.32s/it] 900it [19:58, 1.32s/it] 901it [19:59, 1.32s/it] 902it [20:00, 1.32s/it] 903it [20:02, 1.33s/it] 904it [20:03, 1.33s/it] 905it [20:04, 1.33s/it] 906it [20:06, 1.33s/it] 907it [20:07, 1.32s/it] 908it [20:08, 1.32s/it] 909it [20:10, 1.31s/it] 910it [20:11, 1.31s/it] 911it [20:12, 1.30s/it] 912it [20:14, 1.32s/it] 913it [20:15, 1.32s/it] 914it [20:16, 1.32s/it] 915it [20:17, 1.32s/it] 916it [20:19, 1.32s/it] 917it [20:20, 1.32s/it] 918it [20:22, 1.34s/it] 919it [20:23, 1.33s/it] 920it [20:24, 1.33s/it] 921it [20:25, 1.33s/it] 922it [20:27, 1.34s/it] 923it [20:28, 1.33s/it] 924it [20:30, 1.34s/it] 925it [20:31, 1.34s/it] 926it [20:32, 1.33s/it] 927it [20:34, 1.34s/it] 928it [20:35, 1.33s/it] 929it [20:36, 1.31s/it] 930it [20:37, 1.30s/it] 931it [20:39, 1.29s/it] 932it [20:40, 1.30s/it] 933it [20:41, 1.29s/it] 934it [20:43, 1.29s/it] 935it [20:44, 1.29s/it] 936it [20:45, 1.29s/it] 937it [20:46, 1.28s/it] 938it [20:48, 1.26s/it] 939it [20:49, 1.26s/it] 940it [20:50, 1.26s/it] 941it [20:51, 1.27s/it] 942it [20:53, 1.28s/it] 943it [20:54, 1.28s/it] 944it [20:55, 1.27s/it] 945it [20:57, 1.28s/it] 946it [20:58, 1.29s/it] 947it [20:59, 1.30s/it] 948it [21:00, 1.31s/it] 949it [21:02, 1.33s/it] 950it [21:03, 1.32s/it] 951it [21:04, 1.31s/it] 952it [21:06, 1.29s/it] 953it [21:07, 1.28s/it] 954it [21:08, 1.29s/it] 955it [21:10, 1.30s/it] 956it [21:11, 1.31s/it] 957it [21:12, 1.32s/it] 958it [21:14, 1.32s/it] 959it [21:15, 1.32s/it] 960it [21:16, 1.31s/it] 961it [21:17, 1.31s/it] 962it [21:19, 1.29s/it] 963it [21:20, 1.28s/it] 964it [21:21, 1.27s/it] 965it [21:22, 1.26s/it] 966it [21:24, 1.26s/it] 967it [21:25, 1.27s/it] 968it [21:26, 1.29s/it] 969it [21:28, 1.29s/it] 970it [21:29, 1.29s/it] 971it [21:30, 1.30s/it] 972it [21:32, 1.31s/it] 973it [21:33, 1.32s/it] 974it [21:34, 1.33s/it] 975it [21:36, 1.31s/it] 976it [21:37, 1.30s/it] 977it [21:38, 1.33s/it] 978it [21:40, 1.35s/it] 979it [21:41, 1.36s/it] 980it [21:42, 1.37s/it] 981it [21:44, 1.38s/it] 982it [21:45, 1.38s/it] 983it [21:46, 1.33s/it] 984it [21:48, 1.31s/it] 985it [21:49, 1.30s/it] 986it [21:50, 1.28s/it] 987it [21:51, 1.26s/it] 988it [21:53, 1.25s/it] 989it [21:54, 1.28s/it] 990it [21:55, 1.29s/it] 991it [21:57, 1.27s/it] 992it [21:58, 1.26s/it] 993it [21:59, 1.25s/it] 994it [22:00, 1.27s/it] 995it [22:02, 1.29s/it] 996it [22:03, 1.30s/it] 997it [22:04, 1.32s/it] 998it [22:06, 1.33s/it] 999it [22:07, 1.33s/it] 1000it [22:08, 1.32s/it] 1000it [22:08, 1.33s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:09.284272 diff --git a/chunked/d4-dock_113.csv.gz b/chunked/d4-dock_113.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..eb9686f922332fd513b909b119bb45799f472a90 --- /dev/null +++ b/chunked/d4-dock_113.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b28707685fbf76cb54e61925cbc3f4f6d0c0fc2e251d881c98eeb6f75e33e270 +size 31044764 diff --git a/chunked/d4-dock_113.log b/chunked/d4-dock_113.log new file mode 100644 index 0000000000000000000000000000000000000000..f47c47cfb465480c5bbd82f56aff15bf77bc54cd --- /dev/null +++ b/chunked/d4-dock_113.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.34s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.35s/it] 4it [00:05, 1.35s/it] 5it [00:06, 1.33s/it] 6it [00:08, 1.32s/it] 7it [00:09, 1.32s/it] 8it [00:10, 1.33s/it] 9it [00:12, 1.33s/it] 10it [00:13, 1.32s/it] 11it [00:14, 1.33s/it] 12it [00:15, 1.33s/it] 13it [00:17, 1.32s/it] 14it [00:18, 1.31s/it] 15it [00:19, 1.31s/it] 16it [00:21, 1.30s/it] 17it [00:22, 1.29s/it] 18it [00:23, 1.28s/it] 19it [00:25, 1.30s/it] 20it [00:26, 1.32s/it] 21it [00:27, 1.35s/it] 22it [00:29, 1.36s/it] 23it [00:30, 1.35s/it] 24it [00:31, 1.34s/it] 25it [00:33, 1.33s/it] 26it [00:34, 1.31s/it] 27it [00:35, 1.30s/it] 28it [00:36, 1.30s/it] 29it [00:38, 1.29s/it] 30it [00:39, 1.28s/it] 31it [00:40, 1.29s/it] 32it [00:42, 1.29s/it] 33it [00:43, 1.30s/it] 34it [00:44, 1.31s/it] 35it [00:46, 1.31s/it] 36it [00:47, 1.30s/it] 37it [00:48, 1.30s/it] 38it 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[21:14, 1.35s/it] 955it [21:15, 1.35s/it] 956it [21:17, 1.36s/it] 957it [21:18, 1.36s/it] 958it [21:19, 1.36s/it] 959it [21:21, 1.36s/it] 960it [21:22, 1.36s/it] 961it [21:23, 1.36s/it] 962it [21:25, 1.36s/it] 963it [21:26, 1.36s/it] 964it [21:27, 1.36s/it] 965it [21:29, 1.36s/it] 966it [21:30, 1.35s/it] 967it [21:31, 1.35s/it] 968it [21:33, 1.35s/it] 969it [21:34, 1.35s/it] 970it [21:36, 1.37s/it] 971it [21:37, 1.36s/it] 972it [21:38, 1.36s/it] 973it [21:40, 1.36s/it] 974it [21:41, 1.36s/it] 975it [21:42, 1.35s/it] 976it [21:44, 1.35s/it] 977it [21:45, 1.35s/it] 978it [21:46, 1.35s/it] 979it [21:48, 1.34s/it] 980it [21:49, 1.35s/it] 981it [21:50, 1.36s/it] 982it [21:52, 1.37s/it] 983it [21:53, 1.36s/it] 984it [21:55, 1.36s/it] 985it [21:56, 1.36s/it] 986it [21:57, 1.36s/it] 987it [21:59, 1.36s/it] 988it [22:00, 1.36s/it] 989it [22:01, 1.36s/it] 990it [22:03, 1.36s/it] 991it [22:04, 1.35s/it] 992it [22:05, 1.36s/it] 993it [22:07, 1.36s/it] 994it [22:08, 1.36s/it] 995it [22:09, 1.36s/it] 996it [22:11, 1.37s/it] 997it [22:12, 1.37s/it] 998it [22:14, 1.37s/it] 999it [22:15, 1.36s/it] 1000it [22:16, 1.36s/it] 1000it [22:16, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:22:17.212526 diff --git a/chunked/d4-dock_114.csv.gz b/chunked/d4-dock_114.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..2d12fd82825b3dc327a114482d003c86e4010faa --- /dev/null +++ b/chunked/d4-dock_114.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f06e2e36148340649c82c096e58377e8ff9c77b7eff9d17f9c4612f5bf72f86e +size 30900745 diff --git a/chunked/d4-dock_114.log b/chunked/d4-dock_114.log new file mode 100644 index 0000000000000000000000000000000000000000..13885fa6ce235f1689dba79d1c037ff9556eaf97 --- /dev/null +++ b/chunked/d4-dock_114.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.38s/it] 2it [00:02, 1.37s/it] 3it [00:04, 1.38s/it] 4it [00:05, 1.37s/it] 5it [00:06, 1.38s/it] 6it [00:08, 1.39s/it] 7it [00:09, 1.40s/it] 8it [00:11, 1.40s/it] 9it [00:12, 1.39s/it] 10it [00:13, 1.37s/it] 11it [00:15, 1.37s/it] 12it [00:16, 1.38s/it] 13it [00:17, 1.37s/it] 14it [00:19, 1.38s/it] 15it [00:20, 1.39s/it] 16it [00:22, 1.38s/it] 17it [00:23, 1.39s/it] 18it [00:24, 1.38s/it] 19it [00:26, 1.37s/it] 20it [00:27, 1.38s/it] 21it [00:29, 1.38s/it] 22it [00:30, 1.38s/it] 23it [00:31, 1.38s/it] 24it [00:33, 1.37s/it] 25it [00:34, 1.38s/it] 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[21:54, 1.42s/it] 943it [21:55, 1.41s/it] 944it [21:57, 1.42s/it] 945it [21:58, 1.43s/it] 946it [22:00, 1.43s/it] 947it [22:01, 1.43s/it] 948it [22:03, 1.43s/it] 949it [22:04, 1.42s/it] 950it [22:05, 1.42s/it] 951it [22:07, 1.41s/it] 952it [22:08, 1.40s/it] 953it [22:10, 1.40s/it] 954it [22:11, 1.40s/it] 955it [22:12, 1.39s/it] 956it [22:14, 1.38s/it] 957it [22:15, 1.37s/it] 958it [22:16, 1.37s/it] 959it [22:18, 1.36s/it] 960it [22:19, 1.37s/it] 961it [22:20, 1.37s/it] 962it [22:22, 1.38s/it] 963it [22:23, 1.38s/it] 964it [22:25, 1.37s/it] 965it [22:26, 1.37s/it] 966it [22:27, 1.36s/it] 967it [22:29, 1.36s/it] 968it [22:30, 1.36s/it] 969it [22:31, 1.36s/it] 970it [22:33, 1.35s/it] 971it [22:34, 1.36s/it] 972it [22:35, 1.36s/it] 973it [22:37, 1.37s/it] 974it [22:38, 1.39s/it] 975it [22:40, 1.40s/it] 976it [22:41, 1.40s/it] 977it [22:43, 1.41s/it] 978it [22:44, 1.42s/it] 979it [22:45, 1.42s/it] 980it [22:47, 1.42s/it] 981it [22:48, 1.42s/it] 982it [22:50, 1.41s/it] 983it [22:51, 1.41s/it] 984it [22:52, 1.41s/it] 985it [22:54, 1.42s/it] 986it [22:55, 1.42s/it] 987it [22:57, 1.42s/it] 988it [22:58, 1.42s/it] 989it [23:00, 1.42s/it] 990it [23:01, 1.43s/it] 991it [23:02, 1.43s/it] 992it [23:04, 1.43s/it] 993it [23:05, 1.43s/it] 994it [23:07, 1.44s/it] 995it [23:08, 1.44s/it] 996it [23:10, 1.44s/it] 997it [23:11, 1.43s/it] 998it [23:12, 1.43s/it] 999it [23:14, 1.43s/it] 1000it [23:15, 1.43s/it] 1000it [23:15, 1.40s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:16.248066 diff --git a/chunked/d4-dock_115.csv.gz b/chunked/d4-dock_115.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..a0ba3c43163083db88f98af230232cada59b2a6a --- /dev/null +++ b/chunked/d4-dock_115.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:effc63c856c25c99b6c2ebc5e29f6e8b3cb52abbbc51748e83460d2d751636c8 +size 31290840 diff --git a/chunked/d4-dock_115.log b/chunked/d4-dock_115.log new file mode 100644 index 0000000000000000000000000000000000000000..5a273adbf759c034addb8c067943154eca42ca69 --- /dev/null +++ b/chunked/d4-dock_115.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.43s/it] 2it [00:02, 1.42s/it] 3it [00:04, 1.41s/it] 4it [00:05, 1.41s/it] 5it [00:07, 1.41s/it] 6it [00:08, 1.39s/it] 7it [00:09, 1.38s/it] 8it [00:11, 1.37s/it] 9it [00:12, 1.38s/it] 10it [00:13, 1.39s/it] 11it [00:15, 1.39s/it] 12it [00:16, 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1.39s/it] 888it [20:33, 1.38s/it] 889it [20:34, 1.36s/it] 890it [20:36, 1.37s/it] 891it [20:37, 1.37s/it] 892it [20:38, 1.38s/it] 893it [20:40, 1.38s/it] 894it [20:41, 1.36s/it] 895it [20:42, 1.34s/it] 896it [20:44, 1.35s/it] 897it [20:45, 1.36s/it] 898it [20:46, 1.37s/it] 899it [20:48, 1.37s/it] 900it [20:49, 1.35s/it] 901it [20:50, 1.35s/it] 902it [20:52, 1.36s/it] 903it [20:53, 1.37s/it] 904it [20:55, 1.37s/it] 905it [20:56, 1.37s/it] 906it [20:57, 1.36s/it] 907it [20:59, 1.35s/it] 908it [21:00, 1.35s/it] 909it [21:01, 1.35s/it] 910it [21:03, 1.34s/it] 911it [21:04, 1.34s/it] 912it [21:05, 1.34s/it] 913it [21:07, 1.34s/it] 914it [21:08, 1.35s/it] 915it [21:09, 1.35s/it] 916it [21:11, 1.35s/it] 917it [21:12, 1.36s/it] 918it [21:13, 1.36s/it] 919it [21:15, 1.35s/it] 920it [21:16, 1.35s/it] 921it [21:18, 1.36s/it] 922it [21:19, 1.34s/it] 923it [21:20, 1.34s/it] 924it [21:22, 1.34s/it] 925it [21:23, 1.33s/it] 926it [21:24, 1.35s/it] 927it [21:26, 1.37s/it] 928it [21:27, 1.39s/it] 929it [21:29, 1.40s/it] 930it [21:30, 1.39s/it] 931it [21:31, 1.38s/it] 932it [21:33, 1.37s/it] 933it [21:34, 1.36s/it] 934it [21:35, 1.36s/it] 935it [21:37, 1.38s/it] 936it [21:38, 1.39s/it] 937it [21:40, 1.39s/it] 938it [21:41, 1.40s/it] 939it [21:42, 1.40s/it] 940it [21:44, 1.39s/it] 941it [21:45, 1.39s/it] 942it [21:47, 1.39s/it] 943it [21:48, 1.39s/it] 944it [21:49, 1.39s/it] 945it [21:51, 1.40s/it] 946it [21:52, 1.40s/it] 947it [21:53, 1.39s/it] 948it [21:55, 1.39s/it] 949it [21:56, 1.39s/it] 950it [21:58, 1.40s/it] 951it [21:59, 1.40s/it] 952it [22:00, 1.40s/it] 953it [22:02, 1.40s/it] 954it [22:03, 1.41s/it] 955it [22:05, 1.42s/it] 956it [22:06, 1.42s/it] 957it [22:08, 1.44s/it] 958it [22:09, 1.45s/it] 959it [22:11, 1.44s/it] 960it [22:12, 1.45s/it] 961it [22:13, 1.45s/it] 962it [22:15, 1.46s/it] 963it [22:16, 1.45s/it] 964it [22:18, 1.45s/it] 965it [22:19, 1.46s/it] 966it [22:21, 1.46s/it] 967it [22:22, 1.46s/it] 968it [22:24, 1.46s/it] 969it [22:25, 1.44s/it] 970it [22:27, 1.45s/it] 971it [22:28, 1.44s/it] 972it [22:29, 1.44s/it] 973it [22:31, 1.42s/it] 974it [22:32, 1.41s/it] 975it [22:34, 1.40s/it] 976it [22:35, 1.39s/it] 977it [22:36, 1.38s/it] 978it [22:38, 1.36s/it] 979it [22:39, 1.35s/it] 980it [22:40, 1.35s/it] 981it [22:42, 1.37s/it] 982it [22:43, 1.36s/it] 983it [22:44, 1.37s/it] 984it [22:46, 1.37s/it] 985it [22:47, 1.38s/it] 986it [22:49, 1.37s/it] 987it [22:50, 1.37s/it] 988it [22:51, 1.38s/it] 989it [22:53, 1.38s/it] 990it [22:54, 1.39s/it] 991it [22:56, 1.40s/it] 992it [22:57, 1.39s/it] 993it [22:58, 1.39s/it] 994it [23:00, 1.39s/it] 995it [23:01, 1.40s/it] 996it [23:03, 1.40s/it] 997it [23:04, 1.40s/it] 998it [23:05, 1.39s/it] 999it [23:07, 1.39s/it] 1000it [23:08, 1.39s/it] 1000it [23:08, 1.39s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:23:09.094544 diff --git a/chunked/d4-dock_116.csv.gz b/chunked/d4-dock_116.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..77a9174bb1aebe49d1e995dee44cd1a3db4d5b35 --- /dev/null +++ b/chunked/d4-dock_116.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7bc390f8c5c79b2d107311d542ec86127959a68a61dca0a2e58fe208304c6d19 +size 7784318 diff --git a/chunked/d4-dock_116.log b/chunked/d4-dock_116.log new file mode 100644 index 0000000000000000000000000000000000000000..db0b95d7ca43982bc147c7c966ea9acc5044febf --- /dev/null +++ b/chunked/d4-dock_116.log @@ -0,0 +1,22 @@ +Failed to find the pandas get_adjustment() function to patch +Failed to patch pandas - PandasTools will have limited functionality +🚀 Converting between string representations with the following parameters: + subcommand: convert + output: <_io.TextIOWrapper name='' mode='w' encoding='utf-8'> + format: csv + input: <_io.TextIOWrapper name='' mode='r' encoding='utf-8'> + representation: SMILES + column: smiles + prefix: None + to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa'] + options: ['prefix=SCB-'] + func: + 0it [00:00, ?it/s] 1it [00:01, 1.35s/it] 2it [00:02, 1.34s/it] 3it [00:04, 1.34s/it] 4it [00:05, 1.34s/it] 5it [00:06, 1.34s/it] 6it [00:07, 1.33s/it] 7it [00:09, 1.33s/it] 8it [00:10, 1.33s/it] 9it [00:12, 1.34s/it] 10it [00:13, 1.35s/it] 11it [00:14, 1.35s/it] 12it [00:16, 1.35s/it] 13it [00:17, 1.34s/it] 14it [00:18, 1.33s/it] 15it [00:20, 1.34s/it] 16it [00:21, 1.34s/it] 17it [00:22, 1.32s/it] 18it [00:23, 1.31s/it] 19it [00:25, 1.32s/it] 20it [00:26, 1.31s/it] 21it [00:28, 1.33s/it] 22it [00:29, 1.33s/it] 23it [00:30, 1.34s/it] 24it [00:32, 1.34s/it] 25it [00:33, 1.34s/it] 26it [00:34, 1.33s/it] 27it [00:36, 1.34s/it] 28it [00:37, 1.33s/it] 29it [00:38, 1.34s/it] 30it [00:40, 1.33s/it] 31it [00:41, 1.33s/it] 32it [00:42, 1.33s/it] 33it [00:44, 1.34s/it] 34it [00:45, 1.35s/it] 35it [00:46, 1.35s/it] 36it [00:48, 1.33s/it] 37it [00:49, 1.33s/it] 38it [00:50, 1.33s/it] 39it [00:52, 1.33s/it] 40it [00:53, 1.34s/it] 41it [00:54, 1.35s/it] 42it [00:56, 1.35s/it] 43it [00:57, 1.34s/it] 44it [00:58, 1.33s/it] 45it [01:00, 1.34s/it] 46it [01:01, 1.34s/it] 47it [01:02, 1.33s/it] 48it [01:04, 1.33s/it] 49it [01:05, 1.34s/it] 50it [01:06, 1.33s/it] 51it [01:08, 1.33s/it] 52it [01:09, 1.34s/it] 53it [01:10, 1.34s/it] 54it [01:12, 1.34s/it] 55it [01:13, 1.35s/it] 56it [01:14, 1.34s/it] 57it [01:16, 1.34s/it] 58it [01:17, 1.34s/it] 59it [01:18, 1.34s/it] 60it [01:20, 1.35s/it] 61it [01:21, 1.35s/it] 62it [01:22, 1.36s/it] 63it [01:24, 1.37s/it] 64it [01:25, 1.38s/it] 65it [01:27, 1.39s/it] 66it [01:28, 1.39s/it] 67it [01:29, 1.38s/it] 68it [01:31, 1.38s/it] 69it [01:32, 1.39s/it] 70it [01:34, 1.40s/it] 71it [01:35, 1.38s/it] 72it [01:36, 1.37s/it] 73it [01:38, 1.37s/it] 74it [01:39, 1.37s/it] 75it [01:40, 1.36s/it] 76it [01:42, 1.35s/it] 77it [01:43, 1.34s/it] 78it [01:44, 1.34s/it] 79it [01:46, 1.35s/it] 80it [01:47, 1.34s/it] 81it [01:48, 1.33s/it] 82it [01:50, 1.33s/it] 83it [01:51, 1.33s/it] 84it [01:52, 1.33s/it] 85it [01:54, 1.36s/it] 86it [01:55, 1.34s/it] 87it [01:56, 1.34s/it] 88it [01:58, 1.35s/it] 89it [01:59, 1.34s/it] 90it [02:00, 1.34s/it] 91it [02:02, 1.35s/it] 92it [02:03, 1.37s/it] 93it [02:05, 1.35s/it] 94it [02:06, 1.35s/it] 95it [02:07, 1.35s/it] 96it [02:09, 1.36s/it] 97it [02:10, 1.35s/it] 98it [02:11, 1.34s/it] 99it [02:13, 1.36s/it] 100it [02:14, 1.36s/it] 101it [02:15, 1.37s/it] 102it [02:17, 1.37s/it] 103it [02:18, 1.36s/it] 104it [02:19, 1.36s/it] 105it [02:21, 1.36s/it] 106it [02:22, 1.36s/it] 107it [02:24, 1.37s/it] 108it [02:25, 1.37s/it] 109it [02:26, 1.37s/it] 110it [02:28, 1.38s/it] 111it [02:29, 1.36s/it] 112it [02:30, 1.36s/it] 113it [02:32, 1.35s/it] 114it [02:33, 1.34s/it] 115it [02:34, 1.35s/it] 116it [02:36, 1.36s/it] 117it [02:37, 1.37s/it] 118it [02:39, 1.37s/it] 119it [02:40, 1.37s/it] 120it [02:41, 1.37s/it] 121it [02:43, 1.37s/it] 122it [02:44, 1.37s/it] 123it [02:45, 1.36s/it] 124it [02:47, 1.37s/it] 125it [02:48, 1.37s/it] 126it [02:50, 1.37s/it] 127it [02:51, 1.37s/it] 128it [02:52, 1.37s/it] 129it [02:54, 1.38s/it] 130it [02:55, 1.37s/it] 131it [02:56, 1.33s/it] 132it [02:58, 1.32s/it] 133it [02:59, 1.33s/it] 134it [03:00, 1.34s/it] 135it [03:02, 1.35s/it] 136it [03:03, 1.35s/it] 137it [03:04, 1.36s/it] 138it [03:06, 1.37s/it] 139it [03:07, 1.36s/it] 140it [03:08, 1.35s/it] 141it [03:10, 1.36s/it] 142it [03:11, 1.37s/it] 143it [03:13, 1.38s/it] 144it [03:14, 1.37s/it] 145it [03:15, 1.36s/it] 146it [03:17, 1.36s/it] 147it [03:18, 1.36s/it] 148it [03:19, 1.36s/it] 149it [03:21, 1.37s/it] 150it [03:22, 1.35s/it] 151it [03:23, 1.35s/it] 152it [03:25, 1.36s/it] 153it [03:26, 1.35s/it] 154it [03:27, 1.34s/it] 155it [03:29, 1.34s/it] 156it [03:30, 1.35s/it] 157it [03:31, 1.35s/it] 158it [03:33, 1.35s/it] 159it [03:34, 1.36s/it] 160it [03:36, 1.35s/it] 161it [03:37, 1.35s/it] 162it [03:38, 1.35s/it] 163it [03:40, 1.35s/it] 164it [03:41, 1.35s/it] 165it [03:42, 1.35s/it] 166it [03:44, 1.33s/it] 167it [03:45, 1.33s/it] 168it [03:46, 1.33s/it] 169it [03:48, 1.32s/it] 170it [03:49, 1.32s/it] 171it [03:50, 1.31s/it] 172it [03:51, 1.31s/it] 173it [03:53, 1.31s/it] 174it [03:54, 1.32s/it] 175it [03:55, 1.34s/it] 176it [03:57, 1.34s/it] 177it [03:58, 1.36s/it] 178it [04:00, 1.37s/it] 179it [04:01, 1.36s/it] 180it [04:02, 1.35s/it] 181it [04:04, 1.34s/it] 182it [04:05, 1.34s/it] 183it [04:06, 1.35s/it] 184it [04:08, 1.35s/it] 185it [04:09, 1.36s/it] 186it [04:10, 1.36s/it] 187it [04:12, 1.36s/it] 188it [04:13, 1.35s/it] 189it [04:14, 1.35s/it] 190it [04:16, 1.37s/it] 191it [04:17, 1.36s/it] 192it [04:19, 1.36s/it] 193it [04:20, 1.35s/it] 194it [04:21, 1.35s/it] 195it [04:23, 1.36s/it] 196it [04:24, 1.36s/it] 197it [04:25, 1.36s/it] 198it [04:27, 1.36s/it] 199it [04:28, 1.36s/it] 200it [04:29, 1.36s/it] 201it [04:31, 1.36s/it] 202it [04:32, 1.36s/it] 203it [04:34, 1.36s/it] 204it [04:35, 1.36s/it] 205it [04:36, 1.36s/it] 206it [04:38, 1.36s/it] 207it [04:39, 1.37s/it] 208it [04:40, 1.37s/it] 209it [04:42, 1.36s/it] 210it [04:43, 1.37s/it] 211it [04:44, 1.35s/it] 212it [04:46, 1.32s/it] 213it [04:47, 1.32s/it] 214it [04:48, 1.33s/it] 215it [04:50, 1.35s/it] 216it [04:51, 1.35s/it] 217it [04:52, 1.35s/it] 218it [04:54, 1.34s/it] 219it [04:55, 1.34s/it] 220it [04:56, 1.32s/it] 221it [04:58, 1.31s/it] 222it [04:59, 1.34s/it] 223it [05:00, 1.33s/it] 224it [05:02, 1.32s/it] 225it [05:03, 1.31s/it] 226it [05:04, 1.31s/it] 227it [05:06, 1.33s/it] 228it [05:07, 1.34s/it] 229it [05:08, 1.36s/it] 230it [05:10, 1.37s/it] 231it [05:11, 1.38s/it] 232it [05:13, 1.38s/it] 233it [05:14, 1.38s/it] 234it [05:15, 1.38s/it] 235it [05:17, 1.38s/it] 236it [05:18, 1.38s/it] 237it [05:19, 1.38s/it] 238it [05:21, 1.37s/it] 239it [05:22, 1.36s/it] 240it [05:23, 1.31s/it] 241it [05:24, 1.24s/it] 242it [05:25, 1.07it/s] 242it [05:25, 1.34s/it] +Error counts: + id: 0 + smiles: 0 + scaffold: 0 + mwt: 0 + clogp: 0 + tpsa: 0 +⏰ Completed process in 0:05:25.266593