Metadata-Version: 2.4
Name: StereoMolGraph
Version: 0.0.0b6
Summary: A graph library for chiral molecules, reactions and transition states
Author-email: Maxim Papusha <maxim.papusha@ltt.rwth-aachen.de>, Florian Solbach <florian.solbach@ltt.rwth-aachen.de>
Maintainer-email: Maxim Papusha <maxim.papusha@ltt.rwth-aachen.de>
Project-URL: Documentation, https://stereomolgraph.readthedocs.io/
Project-URL: Repository, https://github.com/maxim-papusha/StereoMolGraph.git
Project-URL: PyPi, https://pypi.org/project/StereoMolGraph/
Project-URL: Zenodo, https://doi.org/10.5281/zenodo.16360310
Keywords: chemistry,reaction,graph,molecule,transition state
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy<3,>=1.20
Requires-Dist: rdkit>=2022.9.1
Dynamic: license-file

# StereoMolGraph #
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Work in progress and a manuscript in preparation.
More documentation and tutorials coming end of summer 2025

A lightweitht Python library for **Molecules** and **Transition States** with **Stereochemistry**.
The object oriendet structure abstracts aways the mathematical complexety of the regirous grouptheorethical threatment of stereochemistry.
Provides algorithmically fast and robust implementations of **hashing** based on the Weisfeiler-Leman algorithm and **equality** based on the VF2++ isomorphism algorithm.

## Documentation ##

## Installation ##

## Citation ##

## Contact ##

