rdkit
K-Dense-AI/scientific-agent-skills
RDKit is a comprehensive cheminformatics library providing powerful Python APIs for molecular analysis and manipulation. It supports reading/writing diverse molecular formats (SMILES, SDF, InChI), calculating physicochemical descriptors (MW, LogP, TPSA), performing substructure searching, and analyzing stereochemistry. This tool is essential for drug discovery, computational chemistry, and advanced cheminformatics research workflows.