CoordChemPy 0.1.0

The essential Python toolkit for inorganic chemistry students and researchers.

CoordChemPy

About CoordChemPy

CoordChemPy is a Python package designed to assist inorganic chemists and chemistry students by providing tools for analysis and modeling of coordination compounds. This package includes :

• Calculation about coordination compounds like electron counting, metal electronic structure
• ...

Some approximations and assumptions in order to yield a fully fonctional chemistry package :

• The ligand database is not exhaustive
• Only classical trasition metals were considered. Lanthanides, actinides and heavy synthetic metals (Rf -> Cn) were excluded
• Coordination complexes with more than two metal centers are not incorporated
• Heterobinuclear complexes are not incorporated and homobinuclear complexes must be symmetric with respect to the two metals

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