Remove stray headers

.gitattributes

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 *.mp4 filter=lfs diff=lfs merge=lfs -text
 *.webm filter=lfs diff=lfs merge=lfs -text
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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<n<1B'
+configs:
+- config_name: main_data
+  data_files: "chunked/d4-dock_*.csv.gz"
+  sep: ","
+  default: true
 ---
+# Ultra-large docking data: D4 receptor 115M compounds
+
+These data are from John J. Irwin, Bryan L. Roth, and Brian K. Shoichet's labs. They published it as:
+
+> [!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 molecular weight, 
+Crippen cLogP, and topological surface area as calculated by RDKit (using [schemist](https://github.com/scbirlab/schemist)).
+
+
+### Dataset Description
+
+<!-- Provide a longer summary of what this dataset is. -->
+
+The authors of doi: [10.1038/s41586-019-0917-9](https://doi.org/10.1038/s41586-019-0917-9) carried out a massive docking campaign to
+see if increasing the number 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.
+
+<!-- - - **Curated by:** @eachanjohnson -->
+<!-- - - **Funded by [optional]:** [The Francis Crick Institute] -->
+<!-- - - **Shared by [optional]:** [More Information Needed] -->
+- **License:** [cc-by-4.0](https://creativecommons.org/licenses/by/4.0/)
+
+### Dataset Sources
+
+<!-- Provide the basic links for the dataset. -->
+
+- **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)
+<!-- - **Demo [optional]:** [More Information Needed] -->
+
+<!-- ## Uses
+
+<!-- Address questions around how the dataset is intended to be used. -->
+
+### Direct Use
+
+<!-- This section describes suitable use cases for the dataset. -->
+
+- Chemical property prediction
+
+<!-- ### Out-of-Scope Use -->
+
+<!-- This section addresses misuse, malicious use, and uses that the dataset will not work well for. -->
+
+<!-- [More Information Needed] -->
+
+<!-- ## Dataset Structure  -->
+
+<!-- This section provides a description of the dataset fields, and additional information about the dataset structure such as criteria used to create the splits, relationships between data points, etc. -->
+
+<!-- [More Information Needed]  -->
+
+<!-- ## Dataset Creation
+
+<!-- ### Curation Rationale
+
+<!-- Motivation for the creation of this dataset. -->
+
+<!-- [More Information Needed] -->
+
+### 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/).
+
+<!-- #### Data Collection and Processing
+
+<!-- This section describes the data collection and processing process such as data selection criteria, filtering and normalization methods, tools and libraries used, etc. -->
+
+<!-- [More Information Needed] -->
+
+#### 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.
+
+<!-- #### Annotation process -->
+
+<!-- This section describes the annotation process such as annotation tools used in the process, the amount of data annotated, annotation guidelines provided to the annotators, interannotator statistics, annotation validation, etc. -->
+
+<!-- #### Who are the annotators?  -->
+
+<!-- This section describes the people or systems who created the annotations. -->
+
+<!-- [More Information Needed]  -->
+
+<!-- #### Personal and Sensitive Information  -->
+
+<!-- State whether the dataset contains data that might be considered personal, sensitive, or private (e.g., data that reveals addresses, uniquely identifiable names or aliases, racial or ethnic origins, sexual orientations, religious beliefs, political opinions, financial or health data, etc.). If efforts were made to anonymize the data, describe the anonymization process. -->
+
+<!-- [More Information Needed]  -->
+
+<!-- ## Bias, Risks, and Limitations  -->
+
+<!-- This section is meant to convey both technical and sociotechnical limitations. -->
+
+<!-- [More Information Needed]  -->
+
+<!-- ### Recommendations  -->
+
+<!-- This section is meant to convey recommendations with respect to the bias, risk, and technical limitations. -->
+
+Users should be made aware of the risks, biases and limitations of the dataset. More information needed for further recommendations.
+
+## Citation
+
+<!-- If there is a paper or blog post introducing the dataset, the APA and Bibtex information for that should go in this section. -->
+
+**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
+
+<!-- ## Glossary [optional]
+
+<!-- If relevant, include terms and calculations in this section that can help readers understand the dataset or dataset card. -->
+
+<!-- [More Information Needed]
+
+<!-- ## More Information [optional]
+
+[More Information Needed] -->
+
+## Dataset Card Authors [optional]
+
+@eachanjohnson
+
+<!-- ## Dataset Card Contact
+
+[More Information Needed] -->

chunked/d4-dock_000.csv.gz

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+size 36883703

chunked/d4-dock_000.log

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+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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f9a1013ea20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:24.420728

chunked/d4-dock_001.csv.gz

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+size 33259276

chunked/d4-dock_001.log

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+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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7ff11b7f2a20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:21:54.886159

chunked/d4-dock_002.csv.gz

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+version https://git-lfs.github.com/spec/v1
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+size 31300173

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f11a9b6aa20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:21:34.585908

chunked/d4-dock_003.csv.gz

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+version https://git-lfs.github.com/spec/v1
+oid sha256:01518b5a70ee0dfe1c433736af3721170277a1a5317b49f4dec3b84f5434329b
+size 32727855

chunked/d4-dock_003.log

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+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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7fb54b8a2a20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:01.054246

chunked/d4-dock_004.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:877e682f161fceb26e85d7a80054f5f8e23be5ca5365217e9881d1597d22aa76
+size 33145403

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f8c9366ea20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:30.887225

chunked/d4-dock_005.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:881fe2ca06105768eea1424cbb587f32db0705b37ecec1e47cc649d5bf4ef015
+size 31891510

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7fb2f4012a20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:35.265810

chunked/d4-dock_006.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2ad2bec78dea3d6975b7ff4ad7f3f6bacbd5ffacd151f4a90fab24a8e01b56b6
+size 31855142

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f4f43e3aa20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:21:55.330552

chunked/d4-dock_007.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0426b9138f09db4fe1d1b671cc3ab2917c5a1aea9fd08beee2549e76fd2fc0b0
+size 31167917

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f3c80752a20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:21:57.360704

chunked/d4-dock_008.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2b3785b34525a4585d2c2575da914b261d2cddcea680304b636d796d0ca8adaa
+size 32270480

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7fa476536a20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:16.364054

chunked/d4-dock_009.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6156afadeaa5f490016222776de3b9cb3ee93a1825d43690ec3676ee71a25c00
+size 32043462

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7fe4ceca2a20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:01.844946

chunked/d4-dock_010.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:98ae83db82e646301c57f7600b02452890c1804966c635e4b54c591fafca27cb
+size 37493637

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7fc4df0aaa20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:23.858837

chunked/d4-dock_011.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:77a6ea8644251ec1a54e1063588eebe9758c6982fc528dcad72bf9d60aef369a
+size 37019047

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7facd35cea20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:59.087410

chunked/d4-dock_012.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9df293264837fd269d2ca215d134f39ce6267064560691677f7ecb29a7d3f054
+size 35115038

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f9a35702a20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:23:06.165193

chunked/d4-dock_013.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bad5638d431448ddf40262e0f1b920bf08e5382cb1245412fbbab72c20faaa58
+size 36727892

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f8e316f2a20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:23:02.586430

chunked/d4-dock_014.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5f6f46e944ec70eb03c3be365f528952af833075bbd3836931bfdc3c2b05e691
+size 35948187

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f0bdc18aa20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:09.795465

chunked/d4-dock_015.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:48c8776c20c9e7aa105b84cfa69cb1cacbbcd9c6a9cba3f9d57e1c92d48b97b6
+size 32997722

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7ffb70b9aa20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:23.856724

chunked/d4-dock_016.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8d3247c1b23c79aa27c7d20ebdbe893261afdeadefbe92da0605d730734076b3
+size 34047327

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f30f437ea20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:58.707556

chunked/d4-dock_017.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:375a723a9bbf15161358c4eb2f5a26b6691822255a8fa2d6a2742394a2323318
+size 34795844

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7ff5d0faaa20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:50.132449

chunked/d4-dock_018.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:91f278765dfb02f9fad8d8426c4d3e0756e79c323ca64d443eecf5c8ac662c95
+size 34651381

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7fa54fccaa20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:23:04.539520

chunked/d4-dock_019.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:161ba02cdbaecbc37cceb22dcce5e21f8dbc44d89d982f1e56249e5f46193e46
+size 34830362

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f35c75cea20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:47.407471

chunked/d4-dock_020.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:576a3a646f85a07190c30da35eee94445339da9bb89ea91817368484f9a41492
+size 34216929

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f2853f4aa20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:26.214161

chunked/d4-dock_021.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2108d56a1da954faeb6121efad47ab0c5d71afb1ae4545f7dabe2e5d7018634f
+size 35098337

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f704344aa20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:12.446793

chunked/d4-dock_022.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3452d56e5e98ef68c6666b4da3abc7771aa08db0db55e712f3c6d5d257eb4387
+size 33965762

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f202b73aa20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:11.257162

chunked/d4-dock_023.csv.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4ad2694e287ed2d0f0ecaebec63ff505252c966c21cd5d9d9cf386026bb3b2ed
+size 35142139

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='<stdout>' mode='w' encoding='utf-8'>
+	format: csv
+	input: <_io.TextIOWrapper name='<stdin>' mode='r' encoding='utf-8'>
+	representation: SMILES
+	column: smiles
+	prefix: None
+	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
+	options: ['prefix=SCB-']
+	func: <function _convert at 0x7f7f05a4aa20>
+
+Error counts:
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:53.553483