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
Variables [hide private]
  __package__ = 'rdkit.Chem'

Imports: numpy, Chem, DataStructs, 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.