Counts of all walks as atomic and molecular descriptors.

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A family of graph theoretical descriptors for atoms and for molecules is introduced: the counts of all walks of increasing length (all walks as opposed to self-returning walks and to paths). These descriptors, while extremely easily calculated by a Morgan-type summation procedure, exhibit high discriminating power among isomers and among structural situations of atoms. A systematic search for degeneracies is performed within tree graphs. The walk-based topological index twe (total walk count) is less degenerate than Balaban's J, and a code for graphs based on all walks seems to be more discriminating than Trinajstić's OSC (ordered structural code). The new descriptors are successfully used as alternative variables in the description of 13C NMR data for usual and highly branched alkanes.

Original languageEnglish
JournalJournal of Chemical Information and Computer Science
Volume33
Issue number5
Pages (from-to)683-695
Number of pages13
DOIs
Publication statusPublished - 01.09.1993
Externally publishedYes

DOI

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