STRUCTURE GENERATION OF CONSTITUTIONAL ISOMERS FROM STRUCTURAL FRAGMENTS

被引：26

作者：

BOHANEC, S

ZUPAN, J

机构：

[1] Boris Kidrič Institute of Chemistry, YU61001 Ljubljana

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1991年 / 31卷 / 04期

关键词：

D O I：

10.1021/ci00004a017

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A structure generator for the generation of all possible chemical structures from any set of structural fragments is described and discussed. The generator is exhaustive, efficient, and eliminates the duplicate structures. It considers structural constraints. The input fragments can be of any size. Our algorithm is compared to some other generators1-15 with respect to the resulting output structures and required generation times. The generator can be used on IBM PC XT/AT personal computers and compatibles with Hercules/EGA/VGA graphic card. The generator is implemented in Turbo Pascal version 5.5.

引用

收藏

页码：531 / 540

页数：10

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