Atomic walk counts of negative order

I. Lukovits, Nenad Trinajstić

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Atomic walk counts (awc's) of order k(k ≥ 1) are the number of all possible walks of length k which start at a specified vertex (atom) i and end at any vertex j separated by m (0 ≤ m ≤ k) edges from vertex i. The sum of atomic walk counts of order k is the molecular walk count (mwc) of order k. The concept of atomic and molecular walk counts was extended to zero and negative orders by using a backward algorithm based on the usual procedure used to obtain the values of mwc's. The procedure can also be used in cases in which the adjacency matrix A related to the actual structure is singular and therefore A-1 does not exist, awc's and mwc's of negative order may assume noninteger and even negative values. If matrix A is singular, atomic walk counts of zero order may not be equal to one.

Original languageEnglish
Pages (from-to)1110-1114
Number of pages5
JournalJournal of Chemical Information and Computer Sciences
Volume43
Issue number4
DOIs
Publication statusPublished - Jul 2003

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ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Computer Science Applications
  • Computational Theory and Mathematics

Cite this

Atomic walk counts of negative order. / Lukovits, I.; Trinajstić, Nenad.

In: Journal of Chemical Information and Computer Sciences, Vol. 43, No. 4, 07.2003, p. 1110-1114.

Research output: Contribution to journalArticle

Lukovits, I. ; Trinajstić, Nenad. / Atomic walk counts of negative order. In: Journal of Chemical Information and Computer Sciences. 2003 ; Vol. 43, No. 4. pp. 1110-1114.
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