Cheminformatics Subgraph Matching via GPU Compute

计算图同态和同构是图论中的一个核心问题，在计算机科学的许多领域起着至关重要的作用。最近，人们对这个问题在化学和化学信息学中的应用产生了极大的兴趣，在化学和化学信息学中，人们正在寻找更大的分子结构或数据库中的分子形状，并进一步应用于医学和生物学。每年都会发布许多学术和工业解决方案，重点关注大型图的性能。这个项目是关于使用GPU计算为这些问题开发新的算法，裁剪和应用这些算法在化学信息学。

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.