Chemical Graph Theory

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Contents


Authors
About the Authors 

Mehmet Aziz Yirik
AFFILIATION: Analytical Chemistry, University of Jena , Lessingstrasse 8, 07743, Jena, Germany
Orcid icon.png https://orcid.org/0000-0001-7520-7215

Kumsal Ecem Colpan
AFFILIATION: Molecular Biology and Genetics, Boğaziçi University , Boğaziçi University, 34342 Bebek/Istanbul Turkey
Orcid icon.png https://orcid.org/0000-0002-8689-218X

Saskia Schmidt
AFFILIATION: Analytical Chemistry, University of Jena , Lessingstrasse 8, 07743, Jena, Germany
Orcid icon.png https://orcid.org/0000-0002-4802-228X

Maria Sorokina
AFFILIATION: Analytical Chemistry, University of Jena , Lessingstrasse 8, 07743, Jena, Germany
Orcid icon.png https://orcid.org/0000-0001-9359-7149

Christoph Steinbeck
AFFILIATION: Analytical Chemistry, University of Jena , Lessingstrasse 8, 07743, Jena, Germany
Orcid icon.png https://orcid.org/0000-0001-6966-0814



Abstract

Chemical graph theory is an interdisciplinary field, combining theorems from mathematics and chemistry to solve chemical problems. In this field, molecular structures are represented as mathematical graphs. In a molecular graph, nodes and edges represent atoms and bonds, respectively. These mathematical graphs can then be reduced to so-called graph-theoretical descriptors or indices, which can be correlated to physical properties of molecules. An early example is the Wiener index, which is the sum of the lengths of all shortest paths in a molecule and correlates with boiling points. Besides chemical indices, applications of graph theory in chemistry includes isomer enumeration, molecular substructures searching in chemical databases and molecular structure generation.