计算机自动识别拓扑等价性方法研究

Study on Computer Perception of Topological Symmetry

本文介绍了一个计算机自动识别有机化合物结构图中原子的拓扑等价性的新方法,该方法引入了路径指数和环指数等新的图的不变量以表征节点的拓扑环境,由此正确地且高效地进行原子的等价类划分.

A new algorithm for computer perception of topological symmetry is proposed. A node library containing various kinds of nodes is built, and the index number of the library is used as initial atom class identifier(CI) to discriminate the different types of non - hydrogen atoms. The path index (PI) and ringindex (RI) are calculated from the CI, and the global topological enviroment is defined as the sum of PIs and RIs. The topological symmetry can be detected by the iterative calculation of the global topological enviroment.