Cheminformatics Subgraph Matching via GPU Compute

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Computing graph homomorphisms and isomorphisms is a central problem in graph theory playing a vital role in many areas of computer science. Recently there has been tremendous interest on applications of this problem on Chemistry and Cheminformatics where a molecule shape is being sought inside larger molecular structures or databases, with further applications on Medicine and Biology.Many academic and industrial solutions are published annually with a focus on performance on large graphs. This project is about developing novel algorithms for these problems using GPU computation, tailoring and applying these algorithms in Cheminformatics.