A graph library for chiral molecules, reactions and transition states

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  • License: MIT License
  • Tags chemistry , reaction , graph , molecule , transition state
  • Requires: Python >=3.10
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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.

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Avatar for KaiLeohard from gravatar.com KaiLeohard Avatar for maxim_papusha from gravatar.com maxim_papusha
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  • License: MIT License
  • Tags chemistry , reaction , graph , molecule , transition state
  • Requires: Python >=3.10
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