Data Science & Analytics
Datamol
Wraps RDKit through the datamol Python library (import datamol as dm) for molecular cheminformatics, returning native rdkit.Chem.Mol objects. Covers SMILES/SELFIES/InChI conversion, sanitization and standardization, descriptors, fingerprints and similarity, Butina clustering and diverse subset picking, Bemis-Murcko scaffolds, BRICS/RECAP fragmentation, 3D conformers, reactions, SDF/CSV/Excel I/O including cloud paths, and parallel batch processing. Use when parsing or standardizing SMILES from external sources, computing descriptors or fingerprints for a compound library, clustering or selecting diverse molecules, making scaffold-based train/test splits, or generating conformers. Use when running a molecule-processing pipeline with n_jobs. For fine-grained control or custom parameters, use RDKit directly instead.
- Publisher / source
- KalarisLabs/research-agent-skills (found on the CSV list)
- Upstream record
- KalarisLabs/research-agent-skills
- Version
- Version 2
- Published
- Publication review
- Approved for publication
- Content fingerprint
3bf1877b196b792bacaed66635d9e2e5f79f2d79791baf2c9248c0a166b5651e