Open AccessPerformance Analysis of ND and NHD Topological Models of Alkanes
Publication year - 2022
Publication title -
biointerface research in applied chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.216
H-Index - 11
ISSN - 2069-5837
DOI - 10.33263/briac131.068
Subject(s) - topological index , quantitative structure–activity relationship , molecular graph , graph , vertex (graph theory) , mathematical chemistry , molecular descriptor , topology (electrical circuits) , property (philosophy) , mathematical model , mathematics , computer science , computational chemistry , theoretical computer science , chemistry , combinatorics , machine learning , statistics , philosophy , epistemology
The topological invariants, also called the molecular descriptors, are mathematical formulas that can be applied to any graph which models some of the molecular structure. This index makes it possible to analyze mathematical values and further investigate some physicochemical properties. These descriptors play a significant role in mathematical chemistry, especially in quantitative structure-property relationships (QSPR) and investigations. In this paper, the graph models excluding and including hydrogen atoms are considered to evaluate the performance of the topological indices defined using the degrees of neighbors of each vertex and shown remarkable improvement in the performances in various cases.