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README.md
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path: CHAFF/train-*
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# Dataset description
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This dataset collection contains ~70K curated active compound lists from 73 [PubChem](https://pubchem.ncbi.nlm.nih.gov) BioAssay (AID) datasets, focusing on known assay interference artifacts. We downloaded raw assay results from PubChem using their AID identifiers and extracted only the compounds labeled as "Active."
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Then We applied SMILES standardization using RDKit and MolVS, including molecule sanitization and fragment removal.
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path: CHAFF/train-*
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# Dataset description
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This dataset collection contains ~70K curated active compound lists from 73 different [PubChem](https://pubchem.ncbi.nlm.nih.gov) BioAssay (AID) datasets, focusing on known assay interference artifacts. We downloaded raw assay results from PubChem using their AID identifiers and extracted only the compounds labeled as "Active."
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Then We applied SMILES standardization using RDKit and MolVS, including molecule sanitization and fragment removal.
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