Journal: Mini-Reviews in Organic Chemistry
Guest editor(s):Dr. Fengwei Li
Co-Guest Editor(s): Jun Yue,Qingfang Ye

Introduction

Chemical graph theory is concerned with all aspects of the application of graph theory to various areas of chemistry, including organic, theoretical, mathematical, and computational chemistry, as well as in bioinformatics and computational biology. By the use of the term chemical it is emphasized that one is allowed in chemical graph theory, unlike in graph theory, to rely on the intuitive understanding of many concepts and theorems rather than on formal mathematical proofs. Converting atoms to vertices and bonds to the edges, a molecule is transformed into a molecular graph. Graph theoretic invariants of molecular graphs are known as molecular descriptors or topological indices which turned out to be efficient tools to study the physical and chemical properties of compounds. Researching on topological indices, spectra of graphs, Kekulé structures, and many other areas require the structure of (molecular) graphs. The goal is to explore new directions in physicochemical property research of organic compounds by using various topological indices, and find new applications of graphs in organic chemistry.

Keywords

Molecular graph, Molecular descriptor, Organic compounds, QSPR/QSAR study, Thermodynamic property, Physicochemical propertyew, Theoretical Organic Chemistry

Sub-topics

Ø  Chemical graph theory

Ø  Topological indices

Ø  Spectral graph theory and applications

Ø  Chemoinformatics

Ø  Chemometrics

Ø  Kekulé structures of graphs

Ø  QSPR/QSAR researches