rdkit

rdkit is an agent skill for cheminformatics with the RDKit toolkit, which gives fine-grained control over molecules. It covers reading and writing molecular structures from SMILES and SDF files, calculating descriptors such as molecular weight, LogP and TPSA, generating fingerprints, substructure searching, chemical reactions, two- and three-dimensional coordinate generation, and molecular visualisation. It is for drug discovery, computational chemistry and cheminformatics research. The tested stable baseline, reviewed on 1 October 2026, is RDKit 2026.03.6, which is installed from PyPI as rdkit==2026.3.6. The official installation documentation still recommends conda-forge for most users, while the cross-platform PyPI wheels are published under the rdkit name. The older rdkit-pypi name should appear only when maintaining legacy environments. The skill suggests uv for installing into an existing Python environment. For reproducible chemistry environments, especially where compiled scientific packages are mixed, it recommends conda-forge, as the upstream project does. Use it when you need to parse, clean up, describe or compare molecules in a script.…