rdkit
K-Dense-AI/scientific-agent-skills
RDKit is a powerful, open-source cheminformatics library providing extensive Python APIs for molecular analysis and structural manipulation. It supports molecular I/O (SMILES, SDF, InChI), calculating physicochemical descriptors (MW, LogP), generating fingerprints, performing substructure searching, and analyzing stereochemistry. This toolkit is essential for advanced research in drug discovery, computational chemistry, and materials science.