Topological indices as a molecular descriptors are important tools in (QSAR)/(QSPR)
studies. The graph entropies with topological indices inspired by Shannon's entropy concept …

This paper presents a taxonomy and overview of approaches to the measurement of graph
and network complexity. The taxonomy distinguishes between deterministic (eg …

Abstract Machine learning methods provide powerful tools to map physical measurements to
scientific categories. But are such methods suitable for discovering the ground truth about …

A topological index (TI) is a real number that defines the relationship between a chemical
structure and its properties and remains invariant under graph isomorphism. TIs defined for …

Graph theory [12, 83, 86] is a relatively new branch of mathematics and the main body of
fundamental results dates back to the seminal contribution due to König [111]. Earlier …

The molecular structure of hydroxychloroquine (HCQ) used in the treatment of malaria is
recently suggested for emergency used in COVID-19. The chemical compound of HCQ is …

Topological indices are used to predict the physical properties of chemical compounds. It is
an efficient technique in avoiding expensive and long laboratory experiments. For this, we …

Plant materials are processed in a variety of ways to produce biologically active compounds.
Cellulose (natural polymer) has the ability to deliver physiologically active compounds to …

This book covers the basic aspects of mathematical chemistry involving chemical graph
theory, with special emphasis and reference to the work of Prof. Milan Randić. It presents the …

Reverse entropies are the molecular descriptors that describe the structures of chemical
compounds. They are used in isomer discrimination, structure-property relationship, and …