Chemical Structure Indices in In Silico Molecular Design

On Topological Analysis of Niobium (II) Oxide Network via Curve Fitting and Entropy Measures

“…e central part of this flow chart comprises of the parameters and measurements while decision making extracted from inference is the final step. Different properties of a chemical compound like its nature, atoms, or chemical state provide us chemical information about the structure [1]. Different chemical reactions in a substance environment produce different physicochemical properties/activities that include boiling point, entropy, heat of formation, or density.…”

“…Different chemical reactions in a substance environment produce different physicochemical properties/activities that include boiling point, entropy, heat of formation, or density. In this way, the whole milieu of a substance becomes a promising root of information for the analysis of its chemistry [1]. Supplementary knowledge might be gained by in silico trials for the designing of new compounds for a specified study or objective.…”

“…Any chemical compound might be represented in the form of a graph where atoms make the vertex set and the bonding between atoms creates the edge set. Topological indices are based on the atomic connectivity table of the chemical compound [1]. Graphical descriptors, which are usually defined in the form of numerical numbers, can be used to appraise distinct immersed characteristics of a chemical compound from different point of view.…”