Metadata-Version: 2.1
Name: SpinFinder
Version: 0.0.1
Summary: Calculate the spin multiplicity of your PAH fast using Ovchinnikov's rule.
Author-email: Stiv Llenga <stiv.llenga@h-its.org>
License-File: LICENSE
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.7
Description-Content-Type: text/markdown

# Spin-finder
Are you working with aromatic polycyclic hydrocarbons and concerned about their ground state spin? This repository demonstrates how to calculate the [spin multiplicity](https://en.wikipedia.org/wiki/Multiplicity_(chemistry)) (2S+1) of large PAH using our own algorithm based on [Ovchinnikov's rule](https://link.springer.com/article/10.1007/bf00549259).

Spin finder requires the installation of the following libraries:

*  [`pandas`](https://pandas.pydata.org/)
*  [`rdkit`](https://www.rdkit.org/docs/Install.html)
*  [`openbabel`](https://openbabel.org/docs/dev/UseTheLibrary/PythonInstall.html)
