rdkit-cheminformatics
Cheminformatics toolkit for molecular analysis and virtual screening. Use for SMILES/SDF parsing, molecular descriptor calculation (MW, LogP, TPSA), fingerprint generation (Morgan/ECFP, MACCS, RDKit), Tanimoto similarity search, substructure filtering with SMARTS, drug-likeness assessment (Lipinski Ro5), chemical reaction enumeration, 2D/3D coordinate generation, and compound library profiling. For simpler high-level API, use datamol. Use RDKit when you need fine-grained control over sanitization, custom fingerprints, SMARTS queries, or reaction SMARTS.
Installation and usage
Cheminformatics toolkit for molecular analysis and virtual screening. Use for SMILES/SDF parsing, molecular descriptor calculation (MW, LogP, TPSA), fingerprint generation (Morgan/ECFP, MACCS, RDKit), Tanimoto similarity search, substructure filtering with SMARTS, drug-likeness assessment (Lipinski Ro5), chemical reaction enumeration, 2D/3D coordinate generation, and compound library profiling. For simpler high-level API, use datamol. Use RDKit when you need fine-grained control over sanitization, custom fingerprints, SMARTS queries, or reaction SMARTS.
์ค์น ํ ํฐ๋ฏธ๋์์ ๋ค์ ๋ช ๋ น์ ์คํํ์ฌ ์ด ์คํฌ์ ์ฌ์ฉํ ์ ์์ต๋๋ค:
skills use rdkit-cheminformatics