PMID: 11911682Mar 26, 2002Paper

Fast generation of an alkane-series dictionary ordered by side-chain complexity

Journal of Chemical Information and Computer Sciences
Scott Davidson

Abstract

Selecting the main chain of an alkane as the path that yields the least complex side chains without the maximum-length constraint leads to an efficient generating algorithm representable as nested binary trees. The largest side chain required to specify an N-carbon alkane becomes (N-1)/3. This allows 3.8 million C1-C22 alkanes to be coded for name translation in dictionary order, using an alphabet of 33 C1-C6 alkyl groups also ranked by complexity. The generating process produces reversible isomer codes already in canonical order, making the computation rate in isomers per second inverse linear with N and much faster than reported rates for other structure generators.

References

Aug 14, 2001·Journal of Chemical Information and Computer Sciences·M L ContrerasR Rozas

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Citations

Apr 6, 2006·The American Psychologist·Roger Walsh, Shauna L Shapiro

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