Chemical Graph Theory is a branch of Mathematical Chemistry whose focus interest to finding topological indices chemical graphs which correlate well with properties the molecules. In this study, we define edge version Sombor index, modified index and, Nirmala graph and compute exact formulas for certain families nanotubes nanotori.

We extend previous work on injectivity in chemical reaction networks to general interaction networks. Matrixand graph-theoretic conditions for injectivity of these systems are presented. A particular signed, directed, labelled, bipartite multigraph, termed the “DSR graph”, is shown to be a useful representation of an interaction network when discussing questions of injectivity. A graph-theoreti...

Triple graph grammars, an extension of pair graph grammars, were introduced for the specification of graph translaters. We developed a framework which constitutes an industrial application of triple graph grammars. It solves integration problems in a specific domain, namely design processes in chemical engineering. Here, different design representations of a chemical plant have to be kept consi...

The center (periphery) of a graph is the set of vertices with minimum (maximum) eccentricity. In this paper, the structure of centers and peripheries of some classes of composite graphs are determined. The relations between eccentricity, radius and diameter of such composite graphs are also investigated. As an application we determine the center and periphery of some chemical graphs such as nan...

A chemical (n,m)-graph is a connected graph of order n, size m and maximum degree at most 4. The general Randić index of a graph is defined as the sum of the weights [d(u)d(v)]α of all edges uv of the graph, where α is any real number and d(u) is the degree of a vertex u. In this paper, we give the lower and upper bounds for general Randić index of chemical (n,m)-graphs. A graph of order n and ...

In this paper we propose new methods of chemical structure classification based on the integration of graph database mining from data mining and graph kernel functions from machine learning. In our method, we first identify a set of general graph patterns in chemical structure data. These patterns are then used to augment a graph kernel function that calculates the pairwise similarity between m...

Recently introduced Zagreb coindices are a generalization of classical Zagreb indices of chemical graph theory. We explore here their basic mathematical properties and present explicit formulae for these new graph invariants under several graph operations.

In theoretical chemistry, the researchers use graph models to express the structure of molecular, and the Zagreb indices and multiplicative Zagreb indices defined on molecular graph G are applied to measure the chemical characteristics of compounds and drugs. In this paper, we present the exact expressions of multiplicative Zagreb indices for certain important chemical structures like nanotube,...

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the concept of geometric-arithmetic indices was introduced in the chemical graph theory.these indices are defined by the following general formula:   ( )2( ) uv e g u vu vq qq qga g ,where qu is some quantity that in a unique manner can be associated with the vertex u ofgraph g. in this paper the exact formula for two types of geometric-arithmetic index of vphenylenicnanotube are given.