Claude Skills · Documents & Spreadsheets
Pythonic wrapper around RDKit with a simplified interface and sensible defaults. Preferred for standard drug discovery work — SMILES/SELFIES/InChI conversion, molecule standardization and sanitization, descriptors, ECFP and other fingerprints, Tanimoto distance matrices, Butina clustering and diverse subset picking, Bemis-Murcko scaffolds and scaffold splits, BRICS/RECAP fragmentation, 3D conformer generation, SDF/CSV/Excel and cloud I/O, and parallel processing via n_jobs. Returns native rdkit.Chem.Mol objects, so it composes with RDKit throughout. Also trigger on datamol, `import datamol as...
At a glance
This skill is for Documents & Spreadsheets and helps you convert between molecular formats, generate molecular descriptors, and cluster molecules by similarity.
git clone --depth 1 https://github.com/K-Dense-AI/drug-discovery-agent-skills
cp -r drug-discovery-agent-skills/skills/datamol ~/.claude/skills/datamol
RdkitSmilescheminformaticsdrug-discoveryMolecular Fingerprintsclustering
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