Cheminformatics Subgraph Matching via GPU Compute

计算图的同态和同构是图论中的一个中心问题，在计算机科学的许多领域中都起着至关重要的作用。最近，这一问题在化学和化学信息学中的应用引起了极大的兴趣，在更大的分子结构或数据库中寻找分子形状，并在医学和生物学上进一步应用。许多学术和工业解决方案每年都会发表，重点放在大图形上的性能。这个项目是关于利用GPU计算为这些问题开发新的算法，并在化学信息学中定制和应用这些算法。

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.