Results 241 to 250 of about 631,800 (281)
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Current Computer Aided-Drug Design, 2011
Since the last half of the nineteenth century, molecular graphs have been present in several branches of chemistry. When used for molecular structure representation, they have been compared after mapping the corresponding graphs into mathematical objects. However, direct molecular comparison of molecular graphs is a research field less explored.
Jenny A, Melo, Edgar, Daza
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Since the last half of the nineteenth century, molecular graphs have been present in several branches of chemistry. When used for molecular structure representation, they have been compared after mapping the corresponding graphs into mathematical objects. However, direct molecular comparison of molecular graphs is a research field less explored.
Jenny A, Melo, Edgar, Daza
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Chirality of Toroidal Molecular Graphs
Journal of Chemical Information and Modeling, 2005Symmetry properties of a class of toroidal molecular graphs, arising as covers of certain bipartite cubic Cayley graphs of dihedral groups, are studied. Although these symmetries make all vertices and all edges indistinguishable, they imply intrinsic chirality.
Klavdija, Kutnar +2 more
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Journal of Chemical Information and Computer Sciences, 2001
Walks in molecular graphs and their counts for a long time have found applications in theoretical chemistry. These are based on the fact that the (i, j)-entry of the kth power of the adjacency matrix is equal to the number of walks starting at vertex i, ending at vertex j, and having length k. In recent papers (refs 13, 18, 19) the numbers of all walks
Gutman, Ivan +2 more
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Walks in molecular graphs and their counts for a long time have found applications in theoretical chemistry. These are based on the fact that the (i, j)-entry of the kth power of the adjacency matrix is equal to the number of walks starting at vertex i, ending at vertex j, and having length k. In recent papers (refs 13, 18, 19) the numbers of all walks
Gutman, Ivan +2 more
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Graph Kernels for Molecular Similarity
Molecular Informatics, 2010AbstractMolecular similarity measures are important for many cheminformatics applications like ligand‐based virtual screening and quantitative structure‐property relationships. Graph kernels are formal similarity measures defined directly on graphs, such as the (annotated) molecular structure graph. Graph kernels are positive semi‐definite functions, i.
Matthias, Rupp, Gisbert, Schneider
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Dynamic Molecular Graphs: “Hopping” Structures
Chemistry – A European Journal, 2014AbstractThis work aims to contribute to the discussion about the suitability of bond paths and bond‐critical points as indicators of chemical bonding defined within the theoretical framework of the quantum theory of atoms in molecules. For this purpose, we consider the temporal evolution of the molecular structure of [Fe{C(CH2)3}(CO)3] throughout Born ...
Fernando, Cortés-Guzmán +4 more
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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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