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The computational application of the Cahn-Ingold-Prelog rules 1 and 2 (1980)

Meyer, Edgar F.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 1 (1980), S. 229-232

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: Cahn-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 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.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540010303

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