Results 251 to 260 of about 908,779 (266)
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Graph-Based Molecular Alignment (GMA)
Journal of Chemical Information and Modeling, 2007We describe a combined 2D/3D approach for the superposition of flexible chemical structures, which is based on recent progress in the efficient identification of common subgraphs and a gradient-based torsion space optimization algorithm. The simplicity of the approach is reflected in its generality and computational efficiency: the suggested approach ...
J, Marialke +3 more
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1989
The purpose of this chapter is to present basic concepts of graph theory [1] as applied to organic chemistry [2–6]. The importance of graph theory in this large branch of chemistry consists in the existence of the phenomena of the structural formula and its isomerism.
J. Koča +4 more
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The purpose of this chapter is to present basic concepts of graph theory [1] as applied to organic chemistry [2–6]. The importance of graph theory in this large branch of chemistry consists in the existence of the phenomena of the structural formula and its isomerism.
J. Koča +4 more
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1986
In graph theory a connected acyclic graph is called a tree. Hence we may say that the topology of acyclic molecules is represented by trees; the essential topological properties of acyclic molecules coincide with those of trees. In the following we shall get acquainted with the basic properties of trees.
Ivan Gutman, Oskar E. Polansky
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In graph theory a connected acyclic graph is called a tree. Hence we may say that the topology of acyclic molecules is represented by trees; the essential topological properties of acyclic molecules coincide with those of trees. In the following we shall get acquainted with the basic properties of trees.
Ivan Gutman, Oskar E. Polansky
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The Journal of Physical Chemistry A, 2004
This paper discusses the finding of vertex to vertex distances in molecular graphs. Having found these distances. one can obtain a method for canonical numbering of the atoms in a molecule, which depends on the atomic properties and the distances between equivalence classes. This does not use the traditional Morgan algorithm.
Wataru Katouda +5 more
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This paper discusses the finding of vertex to vertex distances in molecular graphs. Having found these distances. one can obtain a method for canonical numbering of the atoms in a molecule, which depends on the atomic properties and the distances between equivalence classes. This does not use the traditional Morgan algorithm.
Wataru Katouda +5 more
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Graphs in Molecular Epidemiology
2021AbstractGraphs and networks are used in molecular epidemiology to model the evolution of viruses and their spread during outbreaks and epidemics. They are instrumental at different stages of the computational pipelines. This includes the inference of transmission networks using viral sequences sampled from infected individuals, and studies of selection
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Molecular Electrostatic Potential as a Graph
Current Computer Aided-Drug Design, 2013We present several procedures to represent molecular electrostatic potential as a graph, based on the pattern of critical points and their neighborhood relations. This representation is used for the molecular electrostatic comparison, which is reduced to a comparison of tree-type graphs. Several methods to compare trees are also presented.
Edgar E, Daza, Julio, Maza, Raul, Torres
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Novel Shape Descriptors for Molecular Graphs
Journal of Chemical Information and Computer Sciences, 2001We report on novel graph theoretical indices which are sensitive to the shapes of molecular graphs. In contrast to the Kier's kappa shape indices which were based on a comparison of a molecular graph with graphs representing the extreme shapes, the linear graph and the "star" graph, the new shape indices are obtained by considering for all atoms the ...
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Graph Valence Shells as Molecular Descriptors
Journal of Chemical Information and Computer Sciences, 2001We have introduced a new simple structural descriptor for molecules that is based on the count of the valence shells for vertices in molecular graphs. The construction of the new descriptor is illustrated on 2,3-dimethylhexane and is reported for the 18 octane isomers.
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Graph Data Management for Molecular Biology
OMICS: A Journal of Integrative Biology, 2003IT IS OUR VIEW that labeled directed graph data models (simple, nested, or hypergraphs) can naturally and usefully capture a wide variety of biological data and queries. We believe that development of general purpose graph data management systems (GDMSs) could become major platforms for development of a wide variety of bioinformatics database systems ...
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On the Complexity of Molecular Graphs
MATCH : communications in mathematical and in computer chemistry, 1999On the Complexity of Molecular ...
Nikolić, Sonja +2 more
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