摘要
本文介绍了一种表征各种类型环状结构的规范化新方法。结构的规范化是通过对结构进行拓扑对称性、原子连接度、原子性质、邻接键型、邻接权重和、伪树码等分析得到的。同时文中还介绍了本系统使用的一种简便的紧缩连接表的结构存贮方法。
In this paper, a new approach for characterizing diverse cyclic structures is discussed. The canonicalization of the structures is achieved by analyzing the topological symmetry, connectivities of atoms, atom property, bond type, sum of neighbor weightings and quasi-tree code of the structure. A simple compact structure storage method used in the system is also presented.
出处
《计算机与应用化学》
CAS
CSCD
1998年第4期200-206,共7页
Computers and Applied Chemistry
基金
国家自然科学基金
关键词
计算机处理
规范化
环状分子结构
连接表
表征
Canonicalization, Priority criterion, Topological symmetry, Quasi-tree code, Compact connection table
