CONSTRUCTIVE ENUMERATION OF MOLECULAR GRAPHS WITH PRESCRIBED VALENCE STATES

被引：7

作者：

KVASNICKA, V

POSPICHAL, J

机构：

[1] Department of Mathematics, Slovak Technical University

来源：

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS | 1991年 / 11卷 / 02期

关键词：

D O I：

10.1016/0169-7439(91)80061-T

中图分类号：

TP [自动化技术、计算机技术];

学科分类号：

0812 ;

摘要：

A constructive enumeration of molecular graphs (multigraphs with vertices weighted by symbols) with prescribed valence states is suggested. The graph-theoretical properties of the canonical labelling used make it possible to formulate an exhaustive and nonredundant constructive enumeration of molecular graphs. The method is illustrated by simple examples of the constructive enumeration of molecular graphs with prescribed empirical formula and valence states of atoms.

引用

页码：137 / 147

页数：11

共 29 条

[1]

BAKER HH, 1974, MATH COMPUT, V28, P833, DOI 10.1090/S0025-5718-1974-0371134-8

[2]

Balaban A. T., 1976, CHEM APPLICATIONS GR, P63

[3] COMPUTER-ASSISTED BILATERAL SOLUTION OF CHEMICAL PROBLEMS AND GENERATION OF REACTION NETWORKS [J].

BAUER, J ;

FONTAIN, E ;

UGI, I .

ANALYTICA CHIMICA ACTA, 1988, 210 (01) :123-134

[4]

Bauer J., 1989, TETRAHED COMP METHOD, V2, P269

[5]

BUSSEMAKER FS, 1976, 76WSK01 TECHN U EIND

[6]

FARADZHEV I, 1978, ALGORITHMIC INVESTIG

[7]

FERRIS JP, 1984, TETRAHEDRON, V40, P1093, DOI 10.1016/S0040-4020(01)99315-9

[8]

FONTAIN E, 1987, THESIS TU MUNICH

[9]

Gray N.A.B., 1986, COMPUTER ASSISTED ST

[10]

GUI I, 1988, PURE APPL CHEM, V60, P1573

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