Comparative study of GQ and QG indices as potentially favorable molecular descriptors

Abstract

AbstractIn chemical graph theory, several degree‐based topological indices are introduced and put forward in the development of quantitative structure‐property relationships (QSPR)/quantitative structure‐activity relationships (QSAR) studies. However, only a few of them are considered employable in the prediction of physical and chemical properties and biological activities of molecular compounds. Here, we focus our attention on some foremost characteristics of newly defined Geometric–Quadratic and Quadratic–Geometric indices such as prediction power, degeneracy and structure sensitivity. Based on these attributes, we discuss their comparison with other well‐established degree‐based topological indices with the help of statistical analysis and computational techniques on the data sets of octane, nonane and decane isomers. Some of the graphical approaches, statistical outcomes and computational tests exhibit the dominating nature of the and indices over other topological indices.