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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
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The dataset contains the original columns from
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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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license: apache-2.0
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zinc250k contains the 250k molecule subset used in the "Automatic Chemical Design Using a
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Data-Driven Continuous Representation of Molecules" paper (doi:10.1021/acscentsci.7b00572).
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The dataset contains the original columns from
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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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To download the dataset:
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```
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from datasets import load_dataset
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dataset = load_dataset("edmanft/zinc250k")
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```
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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/
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