摘要
本文叙述一种用图论方法得出的分子结构的编码方法,我们把这种编码称为分子结构的数学表示式,它具有计算简单、几何意义明显等特点。文中给出了从分子结构图计算出它的数学表示式的两个算法,论证了表示式的唯一性,并编出了分子结构图与它的数学表示式之间互相转换的计算机程序。最后给出若干分子结构的数学表示式的示例。
A method for representing molecular structure by means of graph theory is described.This representation which is called mathematical representation is easy to he calculated andexhibits geometric characters of structure.We gave two algorithms to obtain thereperesentation and proved its uniqueness.A program for transformation between the mo-lecular structure and its representation has been compiled.At last some examples are listed.
出处
《计算机与应用化学》
CAS
CSCD
1989年第1期69-74,共6页
Computers and Applied Chemistry
基金
国家自然科学基金
关键词
分子结构
数学表示式
算法
Molecular structure
Mathematical representation
algorithm
