rdkit
K-Dense-AI/scientific-agent-skills
RDKit is a comprehensive Python library providing robust APIs for molecular structure handling, analysis, and manipulation. It supports reading/writing diverse molecular formats (SMILES, SDF, MOL, InChI), calculating physicochemical descriptors (e.g., LogP, TPSA, MW), performing substructure searching, and analyzing stereochemistry. Ideal for use in drug discovery, computational chemistry, and academic research.
