The basic idea underlying similarity searching is the similar property principle, which states that structurally similar molecules will exhibit similar physicochemical and biological properties. In this paper a new language for writing 2D molecular descriptor based on outline shape (LWDOSM) is introduced. LWDOSM is a new method of obtaining a rough description of 2D molecular structure from its...

Citation for published version (APA): Bahr, P. (2013). Convergence in infinitary term graph rewriting systems is simple (extended abstract). In R. Echahed, & D. Plump (Eds.), Proceedings of the 7th International Workshop on Computing with Terms and Graphs: Rome, 23th March 2013 (pp. 17-28). Open Publishing Association. Electronic Proceedings in Theoretical Computer Science, Vol.. 110, DOI: 10.4...

Structural codes vis-a-vis structural counts, like polynomials of a molecular graph, are important in computing graph-theoretical descriptors which are commonly known as topological indices. These indices are most important for characterizing carbon nanotubes (CNTs). In this paper we have computed Sadhana index (Sd) for phenylenes and their hexagonal squeezes using structural codes (counts). Sa...

Expanders are classes of highly connected graphs that are of fundamental importance in graph theory, with numerous applications, especially in theoretical computer science [29]. While the literature contains various definitions of expanders, this paper focuses on bipartite expanders. For ∈ (0, 1], a bipartite graph G with bipartition V (G) = A ∪ B is a bipartite -expander if |A| = |B| and |N(S)...

Abstract. The correlation of graph characteristics such as the number of independent vertex or edge subsets, the number of connected subsets or the sum of distances, which also play a role in combinatorial chemistry, is studied by a generating function approach and asymptotic analysis. It is shown how an asymptotic formula for the correlation coefficient can be obtained when simply generated fa...

As a fundamental technique for graph analysis, graph kernels have been successfully applied to a wide range of problems. Unfortunately, the high computational complexity of existing graph kernels is limiting their further applications to larger-scale graph datasets. In this paper, we propose a fast graph kernel, the descriptor matching (DM) kernel, for graphs with both categorical and numerical...

Recently, a novel degree-based molecular structure descriptor, called Sombor index was introduced. Let G=(V(G),E(G)) be graph. Then, the of G is defined as SO(G)=?uv?E(G)dG2(u)+dG2(v). In this paper, we give some lemmas that can used to compare indices between two graphs. With these lemmas, determine graph with maximum SO among all cacti n vertices and k cut edges. Furthermore, unique p pendant...

many graph theoretical parameters have been used to describe the vulnerability of communication networks, including toughness, binding number, rate of disruption, neighbor-connectivity, integrity, mean integrity, edgeconnectivity vector, l-connectivity and tenacity. in this paper we discuss integrity and its properties in vulnerability calculation. the integrity of a graph g, i(g), is defined t...

the coprime graph $gg$ with a finite group $g$‎ ‎as follows‎: ‎take $g$ as the vertex set of $gg$ and join two distinct‎ ‎vertices $u$ and $v$ if $(|u|,|v|)=1$‎. ‎in the paper‎, ‎we explore how the graph‎ ‎theoretical properties of $gg$ can effect on the group theoretical‎ ‎properties of $g$‎.