rdkit.Chem.Graphs module

Python functions for manipulating molecular graphs

In theory much of the functionality in here should be migrating into the C/C++ codebase.

rdkit.Chem.Graphs.CharacteristicPolynomial(mol, mat=None)

calculates the characteristic polynomial for a molecular graph

if mat is not passed in, the molecule’s Weighted Adjacency Matrix will be used.

The approach used is the Le Verrier-Faddeev-Frame method described in _Chemical Graph Theory, 2nd Edition_ by Nenad Trinajstic (CRC Press, 1992), pg 76.