EDGE ADJACENCY RELATIONSHIPS AND A NOVEL TOPOLOGICAL INDEX RELATED TO MOLECULAR VOLUME

被引：212

作者：

ESTRADA, E

机构：

[1] Departamento de Diseño de Fármacos, Centro de Bioactivos Quimicos, Universidad Central de Las Villas

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1995年 / 35卷 / 01期

关键词：

D O I：

10.1021/ci00023a004

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Adjacency between edges in molecular graphs is represented by a square and symmetric edge-adjacency matrix, and one index is derived using the Randic-type graph-theoretical invariant. The novel index, which is very simple to calculate, is highly correlated with molar volume and related properties; it also has good discrimination between isomers and is orthogonal with other indices described in Literature.

引用

页码：31 / 33

页数：3

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