Modular Chemical Descriptor Language (MCDL): Composition, connectivity, and supplementary modules
Modular Chemical Descriptor Language (MCDL): Composition, connectivity, and supplementary modules
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DOI：
10.1021/ci000108y
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发表时间：
2001-11-01
期刊：
影响因子：
--
通讯作者：
Burnett, MN
中科院分区：
文献类型：
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作者：
Gakh, AA;Burnett, MN
模块化化学描述符语言(MCDL)是为了满足化学数据库、电子期刊和互联网对结构和其他化学信息的线性表示的需求而开发的。本文详细介绍了该语言的两个主要模块：组成模块和连接模块。它们提供了化学结构的表示。这些模块是使用基于ASCII码的简单分层原则创建的，除了立体异构体和少数特殊情况(如价异构体、结型化合物)外，它们都是独特的。MCDL还提供附加信息(如原子坐标、键序、光谱和物理化学特性)，作为一组补充模块包括在内。
The Modular Chemical Descriptor Language (MCDL) was developed to address the need for linear representation of structural and other chemical information for chemical databases, E-journals, and the Internet. The current paper describes in detail two major modules of the language: the composition and connectivity modules. which provide a representation of chemical structure. These modules are created using simple hierarchical principles based on ASCII codes and are unique except for stereoisomers and a few special cases (e.g., valence isomers, knot-type compounds). The MCDL also provides for additional information (such as atom coordinates, bond orders, spectra, and physical-chemical characteristics) to be included as a set of supplementary modules.