A NEW SCHEME FOR ASSIGNMENT OF A CANONICAL CONNECTION TABLE

被引：7

作者：

HU, CY ^{[1
]}

XU, L ^{[1
]}

机构：

[1] ACAD SINICA,CHANGCHUN INST APPL CHEM,APPL SPECT LAB,CHANGCHUN 130022,PEOPLES R CHINA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1994年 / 34卷 / 04期

关键词：

D O I：

10.1021/ci00020a018

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new algorithm for deriving canonical numbering of atoms in a molecular graph has been developed. Some graph invariants, such as node properties, degree (connectivity), topological path, the smallest node ring index, etc., are encoded together to partition the atoms in a molecule. A canonical numbering of atoms is generated after the atom partitioning, and thus a unique connection table is constructed.

引用

页码：840 / 844

页数：5

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