Abstract
A recently tested (Zakharov et al., Journal of Chemometrics 33:e3169, 2019) iterated line graph approach to the description of the physico-chemical characteristics of hydrocarbons has been generalized to describe the properties of molecular systems with multiple bonds. The main idea of the new approach is to start with a regular molecular graph and generate a sequence of graphs where every next one is the line (edge) graph of the previous one. For systems with multiple bonds (e.g. alkenes, alkynes), the applicability of the iterated line graph approach has been demonstrated. Our approach made it possible to show that molecules with double and triple bonds have a corresponding representation with multigraphs and, consequently, a set of line graphs. It was demonstrated that a single topological index calculated for a graph and an iterated line graph sequence can be used for building a systematic set of regression equations with satisfactory predictability.
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