MOLECULAR TOPOLOGY .17. LAYER MATRICES OF WALK DEGREES

被引：46

作者：

DIUDEA, MV

TOPAN, M

GRAOVAC, A

机构：

[1] TECH UNIV,DEPT COMP,CLUJ NAPOCA,ROMANIA

[2] RUDJER BOSKOVIC INST,ZAGREB 41001,CROATIA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1994年 / 34卷 / 05期

关键词：

D O I：

10.1021/ci00021a006

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Layer matrices of walk degrees, LW((e)) of various elongation (e), proposed by Diudea,(1) are further exploited. Walk degrees (e.g., atomic walk counts), w(i)((e)), are calculated by a simple summation procedure (analogous with the Morgan's algorithm(2)) iterated on the adjacency/connectivity matrix and next weighted by an electronegativity factor. Formulas for counting walk degrees in some particular graphs are given. The matrices LW((e)) are used as a ground for building a centric topological index, C(LW((e))) and for investigating the topological symmetry in some sets of molecular graphs. A computer program TOP-W for calculating walk degrees and layer matrices LW((e)) is also presented.

引用

页码：1072 / 1078

页数：7

共 30 条

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