Symmetry-aided computation of the detour matrix and the detour index

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A computer program for calculating the graph-theoretical detour matrix is introduced, which uses the topological symmetry of a graph to minimize path-tracing. The high performance of the program allows one to treat graphs of the complexity of fullerenes (e.g., C 60). A more logical definition of the detour matrix and the detour index ω than is presently in use is proposed. Index ω is probed as a descriptor for boiling points of acyclic and cyclic alkanes. The detour index in combination with the Wiener index W is more useful than Hosoya's Z index for regression of the boiling points of a large sample of compounds containing all acyclic and cyclic alkanes with known boiling points from methane up to polycyclic octanes.

Original languageEnglish
JournalJournal of Chemical Information and Computer Sciences
Volume38
Issue number4
Pages (from-to)710-714
Number of pages5
ISSN0095-2338
DOIs
Publication statusPublished - 16.06.1998
Externally publishedYes

DOI

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