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Python functions for manipulating molecular graphs In theory much of the functionality in here should be migrating into the C/C++ codebase.
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Imports: numpy, Chem, DataStructs, xrange, types
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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. |
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