SUM ALGORITHM FOR NUMBERING THE ATOMS OF A MOLECULE

被引：9

作者：

BERSOHN, M

机构：

[1] Department of Chemistry, University of Toronto, Toronto

来源：

COMPUTERS & CHEMISTRY | 1978年 / 2卷 / 3-4期

关键词：

D O I：

10.1016/0097-8485(78)85002-5

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Special efficiency in numbering the atoms of a molecule is obtained by considering constitutional properties and steric properties of each atom together, rather than ordering the atoms first according to constitutional properties and then refining the order with the use of steric information. Algorithms which must specifically describe all levels of remote environment of each atom in order to determine precedence and equivlence of atoms are found to be much slower than sum algorithms. © 1978.

引用

页码：113 / 116

页数：4

共 6 条

[1]

BERSOHN M, 1976, CHEM SCRIPTA, V9, P211

[2]

BERSOHN M, 1975, J CHEM SOC P1, P1124

[3] CANONICAL NUMBERING AND CONSTITUTIONAL SYMMETRY [J].

JOCHUM, C ;

GASTEIGER, J .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1977, 17 (02) :113-117

[4] GENERATION OF A UNIQUE MACHINE DESCRIPTION FOR CHEMICAL STRUCTURES-A TECHNIQUE DEVELOPED AT CHEMICAL ABSTRACTS SERVICE [J].

MORGAN, HL .

JOURNAL OF CHEMICAL DOCUMENTATION, 1965, 5 (02) :107-&

[5]

Smith E. G., 1968, WISWESSER LINE FORMU

[6] STEREOCHEMICALLY UNIQUE NAMING ALGORITHM [J].

WIPKE, WT ;

DYOTT, TM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (15) :4834-4842

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