Metadata-Version: 2.4
Name: CoordChemPy
Version: 0.1.1
Summary: The essential Python toolkit for inorganic chemistry students and researchers.
Author-email: Miguel Sousa <miguel.sousaduarte@epfl.ch>
License-Expression: MIT
Project-URL: Homepage, https://github.com/Miguelsd24/ppchem
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: py3Dmol
Requires-Dist: roman
Requires-Dist: ase
Requires-Dist: streamlit
Provides-Extra: test
Requires-Dist: pytest; extra == "test"
Requires-Dist: ruff; extra == "test"
Requires-Dist: ipython; extra == "test"
Dynamic: license-file

# CoordChemPy

[![PyPI](https://img.shields.io/pypi/v/CoordChemPy)](https://pypi.org/project/CoordChemPy/)
![License](https://img.shields.io/github/license/Miguelsd24/ppchem)

## 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](https://pip.pypa.io/en/stable/) to install CoordChemPy.

```bash
pip install coordchempy
```

## Utilisation
### Importation
```python
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
