Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
The Combinatorial Enumeration of Structural Isomers of Alkanes
Hiroshi IRITANI
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1999 Volume 5 Issue 2 Pages 65-80

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Abstract

The number of structural isomers of alkanes was combinatorially enumerated by counting the different structures composed of several alkyl groups attached to the center of the molecule specifically defined. This algorithm is rather slow when compared with the conventional graph theoretical method. The correctness of the algorithm was checked by reproducing isomer numbers up to 40 carbon atoms.

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© 1999 by the Chemical Software Society of Japan
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