Package rdkit :: Package Chem :: Module Graphs

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# Module Graphs

source code

    Python functions for manipulating molecular graphs

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

Functions | [hide private]

CharacteristicPolynomial(mol, mat=None) calculates the characteristic polynomial for a molecular graph | source code

Imports: numpy, Chem, DataStructs, xrange, types

Function Details | [hide private]

### CharacteristicPolynomial(mol, mat=None)

source code

    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.