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Studying some networks using topological descriptors and multi-criterion decision making

Guoping Zhang, Arfa Mushtaq, Adnan Aslam, Saima Parveen, Salma Kanwal

2023Molecular Physics14 citationsDOI

Abstract

Graph theory has found significant use in chemistry, especially in modelling chemical structures. A molecular graph can be represented by a graph where atoms represent vertices and links between these atoms are called edges. Each molecular structure has its own physical properties, such as boiling point, melting point, density, molecular mass, entropy, etc. A topological invariant of a molecular structure is a descriptor that is correlated to certain chemical and biological actions of the chemical compounds. In this paper, we studied the structure of oxide networks, triangular silicate networks, dominating oxide networks and dominating silicate networks in connection to some additive degree-based topological indices. Specifically, the ranking among these networks is also determined with the help of certain multi-criteria decision-making techniques (MCDM). In the end, regression and correlation analyses between their chemical properties and topological indices has been observed.

Topics & Concepts

Topological indexMolecular graphMolecular descriptorTopology (electrical circuits)GraphMathematicsQuantitative structure–activity relationshipComputer scienceChemical physicsChemistryComputational chemistryTheoretical computer scienceCombinatoricsMachine learningComputational Drug Discovery MethodsGraph theory and applicationsCholinesterase and Neurodegenerative Diseases
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