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.
Source facts
- Repository
- synthetic-sciences/openscience
- Last source activity
- September 16, 2026 at 06:26
- Detected SKILL.md language
- English
- Stars
- 4,370
- Forks
- 550
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SKILL.md
Source instructions · Read-only preview| name | datamol |
|---|---|
| description | 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. |
