有机化合物异构体生成器研究工作的进展

Structural generator of organic compound isomers

设计异构体生成器是为了用计算机辅助完成把结构片断对接成候选结构的浩繁工作,它是有机化合物结构自动解析专家系统的核心。本文首先综述国内外有机化合物结构异构体生成器的发展历史、现状和进展,然后归纳出结构集成、结构缩减和随机搜索三种基本结构生成方法,并具体介绍主要结构生成器的关键生成算法。

Structural generator, which is the key part of a expert system for the elucidation of the structures of organic compounds, was designed to finish the enormous work of matching structural fragments into structural candidates with computer-aid. In this paper we summarized the developing history, current situation and progress of structural generator of organic compound isomers, including CONGEN, ASSEMBLE,CHEMICS, CAMGEC and ESESOC etc, and summed up three basic ways of structure generation which are structure assembly, structure reduction and random search. Besides, key generation algorithms are also described.