Applications of artificial intelligence for chemical inference. 28. The configuration symmetry group and its application to stereoisomer generation, specification, and enumeration
Applications of artificial intelligence for chemical inference. 28. The configuration symmetry group and its application to stereoisomer generation, specification, and enumeration
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人工智能在化学推理中的应用。
DOI：
10.1021/ja00499a027
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发表时间：
1979
影响因子：
15
通讯作者：
J. Nourse
中科院分区：
文献类型：
--
作者：
J. Nourse
构型对称群，一种新的规格的对称性的有机化学结构的定义宪法，制定。这一组中的对称操作部分地由它们对结构中立体中心的构型的影响来表示。下面描述了如何使用这一组：（a）首次构造了一种算法，该算法生成了具有确定结构的化学结构的所有不同立体异构体;（B）指定了与几何形状无关的立体异构体的立体中心构型;（c）提供了一个化学结构的立体异构体数目的通用计数方程，解决了一个可追溯到范特霍夫的问题。文中给出了几个实例。
The configuration symmetry group, a novel specification of the symmetry of an organic chemical structure of defined constitution, is formulated. The symmetry operations in this group are represented in part by their effects on the configurations of the stereocenters in the structure. A description follows of how this group is used:(a) to construct for the first time an algo-rithm that generates all the distinct stereoisomers of a chemical structure of defined constitution,(b) to specify the configura-tion of the stereocenters of a stereoisomer independent of geometry, and (c) to provide a general counting equation for the number of stereoisomers of a chemical structure that solves a problem dating back to van't Hoff. Several examples are provid-ed.