计算机辅助分子设计、合成设计是现代化学研究的最重要内容.要让计算机来辅助化学设计,就必须让它理解分子图形,包括图在计算机内部的表达(矩阵或关联表)及外部表达(二维图形、或线型编码)、认知特定的化学结构(如:有合成意义的子结构、环等). 本文在建立分子结构的偏序关系基础上,试图突破这个限制计算机辅助化学设计以及结构数据库发展的一大障碍.引入人工智能技术中的探试-回溯机制,破除A-A匹配算法 Computer-aided molecular design, synthetic design is the most important part of modern chemical research.To make the computer to assist chemical design, it must make it understand the molecular graphics, including the computer graphics (matrix or association table) and external expression Dimensional graph, or linear coding) to recognize specific chemical structures (eg, synthetic substructures, rings, etc.) Based on the establishment of partial ordering of molecular structures, this paper attempts to break through this limitation of computer-aided chemical design and A major obstacle to the development of the structural database.This paper introduces the exploration-backtracking mechanism in artificial intelligence to eliminate the AA matching algorithm