datamol

github:Sologa/codex-pipeline · first committed 2026-01-14 · source · badge

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.

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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.

Version history

1 commit to this file on GitHub (newest first).

2026-01-14 · commit f50c55b · initial commit

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