metadata
license: apache-2.0
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).
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), namely smiles, logP, QED, and SAS and an additional selfies column.
This dataset can be used for benchmarking chemical Language Models or training new ones on molecular property regression.
All credits go to the authors of the paper and the code repository https://github.com/aspuru-guzik-group/chemical_vae/