نتایج جستجو برای: molecular graphs

تعداد نتایج: 731290  

2013
Timo Krotzky Thomas Fober Marco Mernberger Gerhard Klebe Eyke Hüllermeier

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 ...

2017
Ivan Gutman

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...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه تربیت مدرس - دانشکده پزشکی 1391

به دلیل عوارض غیر قابل جبران توکسوپلاسموزیس در افراد دچار نقص سیستم ایمنی و نوزادان متولد شده از مادران آلوده، نیاز مبرم به تکنیک های سریع، حساس و دقیق برای شناسایی توکسوپلاسما گوندی احساس می شود. روش های مولکولی به عنوان روش های حساس تر و اختصاصی-تر از رو ش های سرولوژیک در تشخیص توکسوپلاسموزیس مطرح هستند. در این مطالعه، استفاده از روش real-time nasba برای سنجش کمی بار انگلی در خون ر ت های آلو...

Journal: :iranian journal of mathematical chemistry 2011
m. tavakoli h. yousefi-azari

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.

2002
Mircea V. DIUDEA Ionel Haiduc

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...

2003
Mahmoud Melkemi

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...

Journal: :journal of algorithms and computation 0
d. jelodar university of tehran, department of algorithms and computation d. moazzami university of tehran, college of engineering, department of engineering science p. nasehpour university of tehran, college of engineering, department of engineering science

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.

Journal: :iranian journal of mathematical chemistry 2013
a. mahmiani o. khormali

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.

2011
Prabhat K. Sahu Shyi-Long Lee

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...

2004
David M. Walba

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...

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