materialsproject/pymatgen — pull request #30 by xhqu1981 (2013-06-10 12:27:46+00:00)
Title: Isomorphism Molecule Matcher

1) Add a new IsomorphismMolAtom that calculates the RMSD of all the possible graph isomorphsim mapping and match the atoms using the one with smallest RMSD. The isomorphisms is enumerated by OpenBabel library.

2) Add 21 molecule for unittest

3) Add unit test for the group_molecules(), to_dict() and from_dict() function