rdkit
K-Dense-AI/scientific-agent-skills
RDKit is a comprehensive cheminformatics library providing robust Python APIs for molecular structure manipulation and analysis. It supports tasks ranging from molecular I/O (SMILES, SDF) and calculating physical descriptors (MW, LogP) to advanced substructure searching, 3D coordinate generation, and chemical reaction modeling. It is an essential toolkit for drug discovery, computational chemistry, and academic cheminformatics research.
