THE SUBSTANCE MODULE - THE REPRESENTATION, STORAGE, AND SEARCHING OF COMPLEX STRUCTURES

被引：13

作者：

GUSHURST, AJ ^{[1
]}

NOURSE, JG ^{[1
]}

HOUNSHELL, WD ^{[1
]}

LELAND, BA ^{[1
]}

RAICH, DG ^{[1
]}

机构：

[1] MOLEC DESIGN LTD,2132 FARALLON DR,SAN LEANDRO,CA 94577

来源：

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

关键词：

D O I：

10.1021/ci00004a003

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Chemical structures are typically represented in computer programs as simple graphs, where atoms are represented by a list of nodes and the bonds by a list of nondirectional edges. While this convention allows for the representation of a large variety of chemical structures, it does not lend itself toward the representation of many common substances such as polymers, non-stoichiometric mixtures, and formulations. An extension to this convention has been developed which allows properties to be identified with a defined subgraph in a structure, an Sgroup. This extension has been implemented in the Substance Module, a new MACCS-II module, and is used to represent and search a much broader class of chemical substances. A description of the new representation and searching capabilities is given as well as examples of its use.

引用

页码：447 / 454

页数：8