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The computational application of the Cahn–Ingold–Prelog rules 1 and 2

 

作者: Edgar F. Meyer,  

 

期刊: Journal of Computational Chemistry  (WILEY Available online 1980)
卷期: Volume 1, issue 3  

页码: 229-232

 

ISSN:0192-8651

 

年代: 1980

 

DOI:10.1002/jcc.540010303

 

出版商: John Wiley&Sons, Inc.

 

数据来源: WILEY

 

摘要:

AbstractCahn–Ingold–Prelog (CIP) rules 1 and 2 (material differences) have been expressed in the formal logic of a high‐level computer language (FORTRAN IV) on a laboratory minicomputer (PDP 11/40) by the program CHIRAL. An oversight in the CIP formalism in the treatment of rings was treated on anad hocbasis; the problem has been expressed simply in terms of elementary graph theory in a way consistent with and similar to chemical notation. An example of the operation of CHIRAL is provided and the internal procedu

 

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