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datamol
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Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
By tools-only schedule Updated 2/14/2026 Install via CLI
npx skills add https://github.com/tools-only/X-Skills --skill datamol
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