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为了有效地获取分子结构数据库中的分子结构信息,就必须首先解决分子二维子结构检索问题。本文采用了一种通用图同构算法—VF2算法来对2个分子二维结构图进行匹配,程序采用标准C++语言开发,在运行效率和可移植性方面都可以满足要求。同时,还使用了开源化学软件OpenBabel来解决在检索时遇到的芳香环的识别问题。经过与商业软件ISIS/Base对照实验,检索结果正确,检索时间可以满足要求。
In order to effectively obtain the molecular structure information in the molecular structure database, we must first solve the problem of searching the two-dimensional substructure of the molecule. In this paper, a universal graph isomorphism algorithm -VF2 algorithm is used to match the 2D molecular structure of two molecules. The program is developed by using the standard C ++ language and can meet the requirements in terms of operation efficiency and portability. At the same time, open-source chemistry software OpenBabel was also used to solve the problem of identification of aromatic rings encountered during retrieval. After the commercial software ISIS / Base control experiment, the retrieval result is correct, the retrieval time can meet the requirement.