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license: apache-2.0 |
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zinc250k contains the 250k molecule subset used in the "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules" paper (doi:10.1021/acscentsci.7b00572). |
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The dataset contains the original columns from (https://github.com/aspuru-guzik-group/chemical_vae/blob/main/models/zinc_properties/250k_rndm_zinc_drugs_clean_3.csv), |
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namely smiles, logP, QED, and SAS and an additional selfies column. |
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This dataset can be used for benchmarking chemical Language Models or training new ones on molecular property regression. |
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All credits go to the authors of the paper and the code repository https://github.com/aspuru-guzik-group/chemical_vae/ |
