In this talk we consider some results and open problems from the Chemical Graph Theory, mainly concerning structural indices/properties. The Atom Bond Connectivity index, also known as ABC index was defined by Estrada [4] with relation to the energy of formation of alkanes. It was quickly recognized that this index reflects important structural properties of graphs in general. The ABC index was...

MOTIVATION A large amount of data on metabolic pathways is available in databases. The ability to visualise the complex data dynamically would be useful for building more powerful research tools to access the databases. Metabolic pathways are typically modelled as graphs in which nodes represent chemical compounds, and edges represent chemical reactions between compounds. Thus, the problem of v...

In chemical graph theory, many graph parameters, or topological indices, were proposed as estimators of molecular structural properties. Often several variants of an index are considered. The aim is to extend the original concept to larger families of graphs than initially considered, or to make it more precise and discriminant, or yet to make its range of values similar to that of another inde...

The paper presents an approach of the Bond Graph modelling applied to thermo-chemical processes. The proposed work focused on combustion process kinetics with respect to reactant and reactor input data. The model provides information on the time variation of the heat of reaction, reaction products concentration, and reactants concentration / accumulation, based on global mass and energy balance...

In a recent paper it was shown that, for chemical reaction networks possessing a subtle structural property called concordance, dynamical behavior of a very circumscribed (and largely stable) kind is enforced, so long as the kinetics lies within the very broad and natural weakly monotonic class. In particular, multiple equilibria are precluded, as are degenerate positive equilibria. Moreover, u...

In this paper, we propose a graph-based method to measure the similarity between chemical compounds described by 2D form. Our main idea is to measure the similarity between two compounds based on edges, nodes, and connectivity of their common subgraphs. We applied the proposed similarity measure in combination with a clustering method to more than eleven thousand compounds in the chemical compo...

The thesis examines three novel structural similarity methods that employ a network of simple auto-associative neural networks for storing structural information about databases of molecular graphs. This information can be used to discover similarities from a query graph to any of the graphs in the model database. The fast learning and recall ability of the neural network facilitates efficient ...

We present an application of the chemical graph theory approach for generating elementary reactions of complex systems. Molecular species are naturally represented by graphs, which are identified by their vertices and edges where vertices are atom types and edges are bonds. The mechanism is generated using a set of reaction patterns (sub-graphs). These subgraphs are the internal representations...

–Graphs are currently becoming more important in modeling and demonstrating information. In the recent years, graph mining is becoming an interesting field for various processes such as chemical compounds, protein structures, social networks and computer networks. One of the most important concepts in graph mining is to find frequent subgraphs. The major advantage of utilizing subgraphs is spee...

The correlations between the physico-chemical properties of a chemical structure and its molecular structure-properties are used in quantitative structure-activity property relationship studies (QSAR/QSPR) by using graph-theoretical analysis techniques. It is well known that some structure-property studies, eccentric distance sum, better than corresponding values obtained Wiener index. In this ...