On Knowledge Discovery and Representations of Molecular Structures Using Topological Indices

Alsaadi, Fawaz E.; Bokhary, Syed Ahtsham Ul Haq; Shah, Aqsa; Ali, Usman; Cao, Jinde; Alassafi, Madini Obad; Rehman, Masood Ur; Rahman, Jamshaid Ul

doi:10.2478/jaiscr-2021-0002

Abstract

The main purpose of a topological index is to encode a chemical structure by a number. A topological index is a graph invariant, which decribes the topology of the graph and remains constant under a graph automorphism. Topological indices play a wide role in the study of QSAR (quantitative structure-activity relationship) and QSPR (quantitative structure-property relationship). Topological indices are implemented to judge the bioactivity of chemical compounds. In this article, we compute the ABC (atom-bond connectivity); ABC₄ (fourth version of ABC), GA (geometric arithmetic) and GA₅ (fifth version of GA) indices of some networks sheet. These networks include: octonano window sheet; equilateral triangular tetra sheet; rectangular sheet; and rectangular tetra sheet networks.

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On Knowledge Discovery and Representations of Molecular Structures Using Topological Indices

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