I ran across your library while doing some research on implementations of graph data structure libraries for a computational chemistry package. One of the core algorithms the package needs is an efficient algorithm that checks for colored graph isomorphism, taking into account both node "colors" (each node has multiple "colors" associated with it; nodes in our graphs correspond to atoms, so one attribute of a node would describe the type of atom, like carbon, hydrogen, etc., another attribute of a node would describe the electronic state of the node, and so on) and edge "colors" (each edge describes the type of bond between atoms, such as a single, double, or triple bond). Right now, we're using a naive depth-first search algorithm to carry out this task, but it seems like the VF2 algorithm would be more efficient. I noticed that your implementation of the VF2 algorithm compared node colorings for a single node attribute in each graph. Would it be possible to extend this to multiple node and edge attributes as well?
Thanks,
Geoff
-- Geoffrey Oxberry, E.I.T. Ph.D. Candidate, Barton and Green Groups Massachusetts Institute of Technology Department of Chemical Engineering Room 66-363 77 Massachusetts Avenue
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