datamol

github:x-cmd/skill · first seen 2026-10-31 · source · badge

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: 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.

Skill Health: not yet scored

Listed, not yet scored. This skill has no public model test yet. It is in the scoring queue; submitted skills go first, then the most-installed.

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