Original scientific paper

Design of Topological Indices. Part 3. New Identification Numbers for Chemical Structures: MINID and MINSID

Ovidiu Ivanciuc ; Department of Organic Chemistry, Faculty of Chemical Technology, University »Politehnica« of Bucharest, Splaiul Independentei 313, 77206 Bucharest, Roumania
Alexandru T. Balaban ; Department of Organic Chemistry, Faculty of Chemical Technology, University »Politehnica« of Bucharest, Splaiul Independentei 313, 77206 Bucharest, Roumania

Abstract

Identification (ID) numbers are structural invariants based on weighted paths and walks in the molecular graph. They are useful molecular descriptors in the structure-property and structure-activity relationship studies, with very low degeneracy and high structure discriminating ability. For cyclic structures, the number of paths and walks increases very fast and the computation of ID numbers for large polycyclic molecular graphs is very time consuming. New identification numbers, MINID and MINSID, are defined using weighted distances of the molecular graph. Their computation is easier and faster than that of the previously defined ID numbers.

Keywords

Hrčak ID:

135940

URI

https://hrcak.srce.hr/135940

Publication date:

4.3.1996.

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