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.
설치 후 터미널에서 다음 명령을 실행하여 이 스킬을 사용할 수 있습니다:
skills use rdkit-cheminformatics