Principles of the Generation of Constitutional and Configurational Isomers
Principles of the Generation of Constitutional and Configurational Isomers
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结构异构体和构型异构体的生成原理
DOI：
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发表时间：
1996
期刊：
影响因子：
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通讯作者：
R. Laue
中科院分区：
文献类型：
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作者：
T. Wieland;A. Kerber;R. Laue
在分子结构解析的自动化过程中，构造和构型异构体生成器是不可缺少的工具。这类复杂的计算机程序是基于离散结构构造的数学理论。首先，我们将描述生成构象异构体的基本原理，从基团作用的概念开始，并以杂交约束方面的最新改进结束。第二部分致力于将所有构型异构体生成给定的结构异构体。讨论了基本的数学概念以及计算空间实现的技术。该理论在程序系统MOLGEN中实现，为结构解析提供了一个快速有效的工具，运行在DOS、MS-Windows、OS/2和SUN-Solaris上。
In the automatization of molecular structure elucidation, generators for constitutional and configurational isomers are indispensable tools. Sophisticated computer programs of this kind are based on a mathematical theory of the construction of discrete structures. First, we will describe the basic principles for the generation of constitutional isomers, starting with the notions of group actions and ending up with recent improvements with respect to hybridization constraints. The second part is devoted to the generation of all configurational isomers to a given structural isomer. The underlying mathematical concepts as well as the techniques for computing spatial realizations are discussed. The outlined theory is implemented in the program system MOLGEN, which provides a fast and efficient tool for structure elucidation, running under DOS, MS-Windows, OS/2, and SUN-Solaris.