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Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.
Python cheminformatics library for molecular manipulation and analysis. Parse SMILES/SDF/MOL formats, compute descriptors (MW, LogP, TPSA), generate fingerprints (Morgan, MACCS), perform substructure queries with SMARTS, create 2D/3D geometries, calculate similarity, and run chemical reactions.