Calculation of topological molecular descriptors based on degrees of vertices

Abstract

Topological molecular descriptor is calculated by a mathematical procedure from the structure of chemical compounds represented by a molecular graph, containing information about their structural characteristics [1]. There are many defined topological descriptors in literature which transform specific chemical information into useful numerical values that have been used for correlation of structure-descriptors with various physico-chemical properties [2]. Among the first topological descriptors that accelerate further development of the field are M1 and M2 indices introduced by Gutman and Trinajstic in 1972 [3] (later named Zagreb indices). Vertices of a molecular graph represent atoms and edges connecting vertices of a graph represent carbon-carbon (or non-hydrogen) chemical bonds. The total number of edges connecting one vertex with its (first) neighbour carbon vertices corresponds to valence of that atom with other carbons within a molecule. One of the largest classes of topological descriptors is the one based on the analysis of vertex degrees of a molecular graph [4]. Starting from electronic version of chemical structures we will develop and optimize an application for calculation of different vertex-degree-based topological descriptors, which is made available for free use to the research community at http://meteo2.irb.hr/indexer.