Chemoinformatics aims to predict molecule’s properties through informational methods. Some methods base their prediction model on the comparison of molecular graphs. Considering such a molecular representation, graph kernels provide a nice framework which allows to combine machine learning techniques with graph theory. Despite the fact that molecular graph encodes all structural information of ...

Ring structures in molecules belong to the most important substructures for many applications in Computational Chemistry. One typical task is to find an implicit description of the ring structure of a molecule. We present efficient algorithms for cyclic graph invariants that may serve as molecular descriptors to accelerate database searches. Another task is to construct a well-defined set of ri...

Geometric, topological and graph theory modeling and analysis of biomolecules are of essential importance in the conceptualization of molecular structure, function, dynamics, and transport. On the one hand, geometric modeling provides molecular surface and structural representation, and offers the basis for molecular visualization, which is crucial for the understanding of molecular structure a...

the annihilating-ideal graph of a commutative ring $r$ is denoted by $ag(r)$, whose vertices are all nonzero ideals of $r$ with nonzero annihilators and two distinct vertices $i$ and $j$ are adjacent if and only if $ij=0$. in this article, we completely characterize rings $r$ when $gr(ag(r))neq 3$.

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.

Graphs are suitable for describing the structure of complex systems and graph transformations for modeling their dynamic evolution. We are interested in a particular representation of molecular complexes as graphs and of reaction patterns as graph transformations: • the behavior of a protein is given by its functional domains / sites on the surface • two proteins can interact by binding or chan...

We present an algorithm to compute molecular graph descriptors considering the stereochemistry of the molecular structure based on our previously introduced signature molecular descriptor. The algorithm can generate two types of descriptors, one which is compliant with the Cahn-Ingold-Prelog priority rules, including complex stereochemistry structures such as fullerenes, and a computationally e...

it is necessary to generate the automorphism group of a chemical graph in computer-aidedstructure elucidation. an euclidean graph associated with a molecule is defined by a weightedgraph with adjacency matrix m = [dij], where for i≠j, dij is the euclidean distance between thenuclei i and j. in this matrix dii can be taken as zero if all the nuclei are equivalent. otherwise,one may introduce dif...

in this paper, we introduce the notions of product vague graph, balanced product vague graph, irregularity and total irregularity of any irregular vague graphs and some results are presented. also, density and balanced irregular vague graphs are discussed and some of their properties are established. finally we give an application of vague digraphs.

The mol-ecular structure of the title compound, C(13)H(18)N(4)O(3)S, (systematic name: ethyl N-{2-[4-(dimethyl-amino)benzo-yl]hydrazinethio-carbon-yl}carbamate) is stabilized by intra-molecular N-H⋯O=C hydrogen bonding arranged in an S(6) graph-set motif. In the crystal, inversion dimers connected via inter-molecular N-H⋯S=C hydrogen bonds [R(2) (2)(8) graph-set motif] form sheets parallel to t...