摘要
本文介绍了人工智能结构解析程序 CAMOS,该程序用于含 C,H,O 元素的有机化合物非环结构的阐明。应用图论,程序给出一种结构发生的新算法。这种算法不仅需要存贮空间小,而且结构解析速度快。从未知物的分子式出发,程序可穷举生成所有符合分子式的非环结构。CAMOS 采用模块结构,可在小型或微型机上运行。
A new substructural code SSTNC is introduced in this paper.Substructure can be des-
cribed as a tree in graph theory,and numerical code are assigned to all the atoms of a
substructure according to encoding rules.Based on substructure tree numerical
code(SSTNC),attributes of every node in the tree can be described uniquely,and this will
lead to identically unique representation of a molecular structure.While the building of
complete molecule by the AI program CAMOS developed by the authors recently,the con-
nection table can be generated automatedly by using SSTNC.
出处
《计算机与应用化学》
CAS
CSCD
1991年第4期254-259,共6页
Computers and Applied Chemistry
基金
国家自然科学基金资助项目
关键词
有机化学
子结构编码
人工智能
New encoding method of substructure
Automatic generation of connection table
