摘要
本文提出一种新的子结构编码方案。在图论中,一个子结构可以树型结构进行描述。根据编码规则,子结构中的每一原子被赋一次值,由此使得任一分子的表征具有唯一性。在由本实验室所研制的人工智能程序 CAMOS 的支撑下,随着一个子结构树的“生长”(即一分子的建造和对接),其二维联接表可自动生成。
In this paper a computer program CAMOS for the structural elucidation of organic
compounds containing C,H,O atoms is described.The efforts have been made to develop a
new structural generator based on graph theory.At the moment,the acyclic structures as
consistent with a given empirical formula can be generated exhaustively.The result is a list
of candidate structures presented as connection matrixes.CAMOS consists of modules,and
can be run on a mini/microcomputer.
出处
《计算机与应用化学》
CAS
CSCD
1991年第4期247-253,共7页
Computers and Applied Chemistry
基金
国家自然科学基金
关键词
人工智能
结构解析
有机化学
Elucidation of structures
Artificial intelligence
Generated tree of structure
Automatic generation of connection table
