woongworks/openadmet-cyp-ml-ready-preview

OpenADMET CYP Inhibition ML-Ready — 150-row preview 150 evenly spaced rows of the full 4,905-row ML-ready table. Same columns as the full table, including split labels. Use it to inspect the format; it is too small for benchmarking. 4,905 compounds from the public OpenADMET CYP Inhibition Blind Challenge training set (direct-inhibition pIC50 for CYP1A2, CYP2C9, CYP2D6, CYP3A4; sparse multitask), cleaned with canonical SMILES, InChIKey, Murcko scaffold, random and scaffold… See the full description on the dataset page: https://huggingface.co/datasets/woongworks/openadmet-cyp-ml-ready-preview.

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