Stereochemistry-Aware Molecular and Reaction Graphs

Welcome to the documentation for StereoMolGraph.

This package provides a collection of graph classes for the representation of molecules and chemical reactions in a modular. The core focus is to allow the user to work with chiral molecules in a consistent way with a simple interface. All arising algorithmic difficulties are taken care of by the internal implementations.

Its treatment of stereochemistry is based on rigorously defined local stereodescriptors, which are derived from group-theoretical principles.

Building on this formal foundation, a range of graph algorithms is implemented in a stereochemistry-aware manner, enabling consistent handling of symmetry, equivalence, and stereochemical transformations.

Magic Methods

StereoMolGraph implements the following magic methods:

• __eq__: based on graph isomorphism and stereochemical equivalence [1].

• __hash__: based on Circular Stereo Algorithm [2].

Citation

If you use StereoMolGraph in your work, please cite:

[1]

Maxim Papusha and Kai Leonhard, StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs, J. Chem. Inf. Model. 2026, DOI: 10.1021/acs.jcim.5c02523

[2]

Maxim Papusha and Kai Leonhard, Circular Stereo Algorithm and Fingerprint for Chiral Resonance Invariant Molecular Representations, ChemRxiv 2026, DOI: 10.26434/chemrxiv.15002723/v1