Medical & Healthcare
AlterLab RDKit
Provides the RDKit cheminformatics toolkit for low-level, fine-grained molecular primitives — SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure/SMARTS search, 2D/3D coordinate generation, similarity, and reaction handling. Use when custom sanitization, specialized fingerprint or descriptor algorithms, reaction enumeration, or conformer generation demand direct API control; for a high-level pandas-friendly wrapper over RDKit prefer alterlab-datamol, and for turning molecules into ML feature vectors prefer alterlab-molfeat. Part of the AlterLab Academic Skills suite.
- Publisher / source
- AlterLab-IEU/AlterLab-Academic-Skills (found on the CSV list)
- Upstream record
- AlterLab-IEU/AlterLab-Academic-Skills
- Version
- Version 2
- Published
- Publication review
- Approved for publication
- Content fingerprint
d9159d639b7f9842a0b772f77d6f9957f335ea2b7ed74c443520665985e018ff