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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 curated active compound lists from various PubChem 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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To ensure the chemical validity and reduce noise in machine learning applications, 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 curated active compound lists from various [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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To ensure the chemical validity and reduce noise in machine learning applications, we applied SMILES standardization using RDKit and MolVS, including molecule sanitization and fragment removal.
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