The problem of estimating the similarity between molecular structures is often tackled by means of graph-based approaches, using graphs for structure representation and measures based on the maximum common subgraph as similarity metrics. In the case of protein binding sites as molecular structures, however, where the graphs can be very large, the computation of these measures may easily become ...

For alternant hydrocarbons whose molecular graphs possess n vertices and m edges Tiirker recently put forward a lower bound for total n-electron energy (E), namely (1/2) (2 m n)1/2 :$ E (*). The original proof of (*) contains an error. We propose an alternative method for proving (*), which applies to all molecular graphs, except perhaps to some containing very many fourmembered cycles. As a by...

distance-balanced graphs are introduced as graphs in which every edge uv has the followingproperty: the number of vertices closer to u than to v is equal to the number of vertices closerto v than to u. basic properties of these graphs are obtained. in this paper, we study theconditions under which some graph operations produce a distance-balanced graph.

Rev. Roum. Chim. (submitted). Abstract Similarity of two sets of cycle-containing molecular graphs: spiro-alkanes and full Hamiltonian detour cubic cages, is discussed in terms of interand intra-molecular similarity. Molecular description is given as sequences of some well known topological sequences: Distance Degree Sequence DDS, Detour Degree Sequence ∆DS, All Path Sequence APS, Shortest Path...

The Delaunay triangulation is generated from a points set and a structuring element of type disc. In the Delaunay triangulation definition, replacing the disc by a planar-connected region (we call a molecule), which is a union of a fixed number of discs, allows construction of what we name the molecular graphs. In a finite points set, the molecular graphs record the empty regions which are iden...

a special class of cubic graphs are the cycle permutation graphs. a cycle permutation graph pn(α) is defined by taking two vertex-disjoint cycles on n vertices and adding a matching between the vertices of the two cycles.in this paper we determine a good upper bound for tenacity of cycle permutation graphs.

the total version of geometric–arithmetic index of graphs is introduced based on the endvertexdegrees of edges of their total graphs. in this paper, beside of computing the total gaindex for some graphs, its some properties especially lower and upper bounds are obtained.

This report briefly describes the development and applications of net-sign graph theory. The current work enunciates the graph (molecule) signature of nonalternant non-benzenoid hydrocarbons with odd member of rings (non-bipartite molecular graphs) based on chemical signed graph theory. Experimental evidences and Hückel spectrum reveal that structure possessing nonbonding molecular orbital (NBM...

Chemists have long been intrigued by the molecular basis of isomerism. Indeed, much of the powerful paradigm of structure based upon the molecular graph was first invented to explain isomerism, including the classifications used in modern stereochemistry. Thus, constitutional isomers describe pairs of isomeric molecular structures possessing non-homeomorphic molecular graphs, while the classica...