Earlier we introduced (M.I.Trofimov, E.A.Smolenskii, Application of the Electronegativity Indices of Organic Molecules to Tasks of Chemical Informatics, Russian Chemical Bulletin 54(2005), 2235-2246. http://dx.doi.org/10.1007/s11172-006-0105-6) effective recursive algorithm for graph isomorphism testing. In this paper we describe used approach and iterative modification of this algorithm, which...

Graph theory is a well-established mathematical concept that widely used in numerous applications such as biology, chemistry and network analysis. The advancement the of graph has led to development called autocatalytic set. In this paper, modeling technique namely graph-based dynamic palm oil refining process introduced. system parameters are identified detail beginning paper. involved chemica...

In this paper, we briefly review kernel methods for analysis of chemical compounds with focusing on the authors’ works. We begin with a brief review of existing kernel functions that are used for classification of chemical compounds and prediction of their activities. Then, we focus on the pre-image problem for chemical compounds, which is to infer a chemical structure that is mapped to a given...

The chemical concrete machine is a graph rewriting system which uses only local moves (rewrites), seen as chemical reactions involving molecules which are graphs made up by 4 trivalent nodes. It is Turing complete, therefore it might be used as a model of computation in algorithmic chemistry.

Graph has become increasingly important in modeling complicated structures and schemaless data such as proteins, chemical compounds, and XML documents. Given a graph query, it is desirable to retrieve graphs quickly from a large database via graph-based indices. Different from the existing methods, our approach, called VFM (Vertex to Frequent Feature Mapping), makes use of vertices and decision...

a graph is called textit{circulant} if it is a cayley graph on a cyclic group, i.e. its adjacency matrix is circulant. let $d$ be a set of positive, proper divisors of the integer $n>1$. the integral circulant graph $icg_{n}(d)$ has the vertex set $mathbb{z}_{n}$ and the edge set e$(icg_{n}(d))= {{a,b}; gcd(a-b,n)in d }$. let $n=p_{1}p_{2}cdots p_{k}m$, where $p_{1},p_{2},cdots,p_{k}$ are disti...

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in this paper we study the coprime graph of a group $g$. the coprime graph of a group $g$, is a graph whose vertices are elements of $g$ and two distinct vertices $x$ and $y$ are adjacent iff $(|x|,|y|)=1$. in this paper we classify all the groups which the coprime graph is a complete r-partite graph or a planar graph. also we study the automorphism group of the coprime graph.

A connected graph G is said to be neighbourly irregular graph if no two adjacent vertices of G have same degree. In this paper we obtain neighbourly irregular derived graphs such as semitotal-point graph, k^{tℎ} semitotal-point graph, semitotal-line graph, paraline graph, quasi-total graph and quasivertex-total graph and also neighbourly irregular of some graph products.