CoordChemPy

About CoordChemPy

Read the Jupyter notebook available in notebook/coordchem.ipynb for more information

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.

Installation

Use the package manager pip to install CoordChemPy.

pip install coordchempy

Utilisation

Importation

import coordchempy

Functions list and descriptions

All functions are listed and described in a presentation notebook, in the notebook folder.

Contributing

Contributors are welcome to suggest improvements at https://github.com/Miguelsd24/coordchempy