aiskillstore/datamol
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.
This is a copy. The original lives at christophacham/datamol.
npx skills add https://github.com/aiskillstore/marketplace --skill datamolTake aiskillstore/datamol from the repository into ~/.claude/skills for personal
use, or into .claude/skills inside a project.
The agent identifies a skill by the name field in its header. Two skills with the
same name cannot sit side by side — one of them will be ignored.
The instructions reference pip, uv.
Without those the skill loads but fails at the first command.