RDKit — хемоинформатика и анализ молекул

★ 7.5 · general

rdkit is a Claude Code skill that integrates the RDKit Python toolkit for molecular structure work: 3D conformer generation, SMILES/InChI handling, descriptor calculation, and substructure searching. It ships ready-to-run scripts covering ETKDGv3-based conformer generation (up to 50+ conformers) with MMFF94/UFF geometry optimization and SDF/XYZ export, descriptor computation (MW, LogP, TPSA, HBD, HBA, rotatable bonds), Morgan/ECFP4 fingerprints (2048-bit) with Tanimoto similarity scoring, and SMILES canonicalization. RDKit must be installed via conda-forge or pip before use. The skill is aimed at cheminformatics workflows, ligand preparation for docking, and compound similarity analysis.