Refactoring of Molecule module and change to how graphs are stored.#85

Merged

jwallen merged 23 commits intomasterfrom

Jul 6, 2012

Commits on Jun 5, 2012

Commits on Jun 6, 2012

Now storing dict of edges on Vertex and vertices on Edge.
jwallen
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Added new implementation of VF2 algorithm for graph isomorphism.
jwallen
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Updated symmetry number functions to work with new Graph format.
jwallen
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Added new rmgpy.molecule.adjlist module for working with adjacency lists.
jwallen
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Updated Atom, Bond, and Molecule to work with new Graph format.
jwallen
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Updated GroupAtom, GroupBond, and Group to work with new Graph format.
jwallen
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Updated molecule drawing functionality to work with new Graph format.
jwallen
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Updated thermo and kinetics database code to work with new Graph format.
jwallen
committed

Commits on Jun 14, 2012

Commits on Jun 19, 2012