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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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The AME 2020 atomic mass evaluation (II). Tables, graphs and references*
Chinese Physics C, 2021Meng Wang, Filip Kondev, Sarah Naimi
exaly
Haplotype-resolved de novo assembly using phased assembly graphs with hifiasm
Nature Methods, 2021Haoyu Cheng +2 more
exaly