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.
- Version
- 1.4
- License
- Apache-2.0 license
- Compatibility
- Requires Python 3.11+ and datamol 0.13.0 with RDKit 2024.09+. Installation needs network access; local molecular workflows need no credentials. Remote I/O needs the selected provider credentials.
Pinned to revision 68105dd992f1, so it is the text this page describes rather than whatever the author pushed since.
Pre-approved tools experimental
Experimental field. Support varies between clients, so this list is what the author declared, not what your client will enforce.
- Read
- Write
- Edit
- Bash
Files
- skills/datamol/SKILL.md
- skills/datamol/SKILL_CN.md
- skills/datamol/references/conformers_module.md
- skills/datamol/references/core_api.md
- skills/datamol/references/core_workflows.md
- skills/datamol/references/descriptors_viz.md
- skills/datamol/references/fragments_scaffolds.md
- skills/datamol/references/io_module.md
- skills/datamol/references/reactions_data.md
- skills/datamol/references/review.md
- skills/datamol/references/workflow_patterns.md
Every link opens the file at its source, pinned to the revision this page describes.