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The computational application of the Cahn–Ingold–Prelog rules 1 and 2
Author(s) -
Meyer Edgar F.
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010303
Subject(s) - fortran , notation , minicomputer , formalism (music) , graph , computer science , programming language , basis (linear algebra) , congruence relation , algebra over a field , theoretical computer science , mathematics , discrete mathematics , pure mathematics , arithmetic , geometry , art , musical , visual arts , operating system
Cahn–Ingold–Prelog (CIP) 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 CIP formalism in the treatment of rings was treated on an ad hoc basis; 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 procedures discussed.