DESCRIPTION OF SEVERAL CHEMICAL-STRUCTURE FILE FORMATS USED BY COMPUTER-PROGRAMS DEVELOPED AT MOLECULAR DESIGN LIMITED

被引：449

作者：

DALBY, A ^{[1
]}

NOURSE, JG ^{[1
]}

HOUNSHELL, WD ^{[1
]}

GUSHURST, AKI ^{[1
]}

GRIER, DL ^{[1
]}

LELAND, BA ^{[1
]}

LAUFER, J ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1992年 / 32卷 / 03期

关键词：

D O I：

10.1021/ci00007a012

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A series of file formats used for storing and transferring chemical structure information that have evolved over several years at Molecular Design Limited are described. These files are built using one or more connection table (Ctab) blocks. The Ctab block format is described in detail. The file formats described are the MOLfile for a single (multifragment) molecule, the RGfile for a generic query, the SDfile for multiple structures and data, the RXNfile for a single reaction, and the RDfile for multiple reactions and data. The relationships of these files are given as well as examples.

引用

页码：244 / 255

页数：12