DESCRIPTION OF SEVERAL CHEMICAL-STRUCTURE FILE FORMATS USED BY COMPUTER-PROGRAMS DEVELOPED AT MOLECULAR DESIGN LIMITED
DESCRIPTION OF SEVERAL CHEMICAL-STRUCTURE FILE FORMATS USED BY COMPUTER-PROGRAMS DEVELOPED AT MOLECULAR DESIGN LIMITED
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DOI：
10.1021/ci00007a012
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发表时间：
1992-05-01
期刊：
影响因子：
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通讯作者：
LAUFER, J
中科院分区：
文献类型：
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作者：
DALBY, A;NOURSE, JG;LAUFER, J
一系列的文件格式用于存储和传输化学结构信息，已经发展了几年，在分子设计有限公司进行了说明。这些文件是使用一个或多个连接表（Ctab）块构建的。详细描述了Ctab块格式。描述的文件格式为单个（多片段）分子的MOL文件、通用查询的RG文件、多个结构和数据的SD文件、单个反应的RxN文件以及多个反应和数据的RD文件。给出了这些文件之间的关系以及实例。
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.