Coordination chemistry plays a central role in inorganic chemistry and appears in catalysis, bioinorganic chemistry, medicinal chemistry, supramolecular chemistry and materials science.
However, the study of coordination compounds often requires repetitive analytical tasks:
- oxidation state determination,
- ligand identification,
- electron counting,
- geometry prediction,
- nomenclature generation,
- and molecular visualization.
To simplify these operations, we developed CoordChemPy, an educational Python package dedicated to coordination chemistry analysis.
The objective of the project was to create a toolkit that remains:
- scientifically rigorous,
- intuitive for undergraduate students,
- easy to use,
- and independent from advanced cheminformatics knowledge.
Unlike many chemistry packages, CoordChemPy does not require:
- SMILES notation,
- graph theory knowledge,
- external molecular databases,
- or complicated molecular file formats.
Users can directly manipulate coordination compounds using a simplified inorganic chemistry notation.
Use the package manager pip to install CoordChemPy.
pip install coordchempyimport coordchempyAll functions are listed and described in a presentation notebook, in the notebook folder.
Contributors are welcome to suggest improvements at https://github.com/Miguelsd24/coordchempy