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2005-02-09 - Article/Dans un journal avec peer-review - Anglais - 9 page(s)

Gutman I., Hansen P., Mélot Hadrien , "Variable Neighborhood Search for Extremals Graphs 10. Comparison of Irregularity Indices for Chemical Trees" in Journal of Chemical Information & Modeling, 45, 222-230

  • Edition : American Chemical Society
  • Codes CREF : Théorie des graphes (DI1146)
  • Unités de recherche UMONS : Algorithmique (S825)
Texte intégral :

Abstract(s) :

(Anglais) Chemical graphs, as other ones, are regular if all their vertices have the same degree. Otherwise, they are irregular, and it is of interest to measure their irregularity both for descriptive purposes and for QSAR/ QSPR studies. Three indices have been proposed in the literature for that purpose: those of Collatz-Sinogowitz, of Albertson, and of Bell's variance of degrees. We study their properties for the case of chemical trees. Structural conjectures are generated with the system AutoGraphiX, and most of them proved later by mathematical means. Analytical expressions for extremal values are obtained, and extremal graphs are characterized for the two last indices.

Identifiants :
  • DOI : 10.1021/ci0342775
  • ISSN : 1549-9596