datamol-cheminformatics
Pythonic wrapper around RDKit with simplified interface and sensible defaults for drug discovery cheminformatics. Use for SMILES parsing, molecular standardization, descriptor computation, fingerprints, similarity search, clustering, diversity selection, scaffold analysis, BRICS/RECAP fragmentation, 3D conformer generation, and molecular visualization. Returns native rdkit.Chem.Mol objects. Prefer datamol over raw RDKit for standard workflows; use RDKit directly for advanced control or custom parameters.
Installation and usage
Pythonic wrapper around RDKit with simplified interface and sensible defaults for drug discovery cheminformatics. Use for SMILES parsing, molecular standardization, descriptor computation, fingerprints, similarity search, clustering, diversity selection, scaffold analysis, BRICS/RECAP fragmentation, 3D conformer generation, and molecular visualization. Returns native rdkit.Chem.Mol objects. Prefer datamol over raw RDKit for standard workflows; use RDKit directly for advanced control or custom parameters.
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skills use datamol-cheminformatics