APPLICATIONS OF ARTIFICIAL INTELLIGENCE FOR CHEMICAL INFERENCE .29. EXHAUSTIVE GENERATION OF STEREOISOMERS FOR STRUCTURE ELUCIDATION

被引:59
作者
NOURSE, JG
CARHART, RE
SMITH, DH
DJERASSI, C
机构
[1] STANFORD UNIV HOSP,DEPT COMP SCI,STANFORD,CA 94305
[2] STANFORD UNIV HOSP,DEPT GENET,STANFORD,CA 94305
关键词
D O I
10.1021/ja00499a028
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
An algorithm and its implementation as a computer program are described that, for the first time, permit the enumeration and construction of all possible distinct stereoisomers consistent with a given empirical formula. The algorithm finds the stereocenters in a chemical structure, takes full account of any symmetry, and produces the stereoisomers with cis/trans and R/S designations along with a canonical (unique) name. Examples of its use and a discussion of potential applications are given. © 1979, American Chemical Society. All rights reserved.
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页码:1216 / 1223
页数:8
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