Results 11 to 20 of about 4,217,992 (292)
Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation [PDF]
, 2021 Here, we explore the impact of different graph traversal algorithms on molecular graph generation. We do this by training a graph-based deep molecular generative model to build structures using a node order determined via either a breadth- or depth-first
Engkvist, Ola +8 more
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Fingerprint-enhanced hierarchical molecular graph neural networks for property prediction [PDF]
Journal of Pharmaceutical AnalysisHuanxiang Liu
exaly +2 more sources
An estimation of HOMO–LUMO gap for a class of molecular graphs
Main Group Metal Chemistry, 2022 For any simple connected graph G of order n, having eigen spectrum μ 1 ≥ μ 2 ≥ ⋯ ≥ μ n with middle eigenvalues μ H and μ L, where H = ⌊(n + 1)/2⌋ and L = ⌈(n + 1)/2⌉, the HOMO ...
Hameed Saira +3 more
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Graph products of groups [PDF]
, 1990 In the 1970's Baudisch introduced the idea of the semifree group, that is, a group in which the only relators are commutators of generators. Baudisch was mainly concerned with subgroup problems, employing length arguments on the elements of these groups.
Green, E.R, Green, Elisabeth Ruth
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Системный анализ и прикладная информатика, 2023 The user's interface «Nomenclature Generator» for extraction of the chemical structure information from the systematic name of organic compound represented according to IUPAC nomenclature is developed at the All-Russian Institute for Scientific and ...
L. A. Grigoryan
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Graphs in molecular biology [PDF]
BMC Bioinformatics, 2007 Graph theoretical concepts are useful for the description and analysis of interactions and relationships in biological systems. We give a brief introduction into some of the concepts and their areas of application in molecular biology. We discuss software that is available through the Bioconductor project and present a simple example application to the
Wolfgang Huber +4 more
openaire +4 more sources
On the rigidity of molecular graphs [PDF]
Combinatorica, 2008 A graph is called rigid if a generic bar-and-joint framework corresponding to it is rigid in the usual (kinematic) sense. The authors study the rigidity of squares of graphs, which are also called molecular graphs because they are used to study the flexibility of molecules. The Molecular Conjecture, posed in 1984 by \textit{T. S.
Jackson, Bill, Jordán, Tibor
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Angewandte Chemie International Edition, 2017 AbstractWe present a self‐assembled template that consists of tetraphenylmethane derivatives and adopts a periodic lateral arrangement on a Au(111) surface with acetyl groups sticking out of the molecular film. By using the tip of a scanning tunneling microscope, these acetyl groups can be removed in a spatially controlled way without significantly ...
Marcin Lindner +5 more
openaire +4 more sources
Relating Estrada index with spectral radius [PDF]
Journal of the Serbian Chemical Society, 2007 The Estrada index EE is a recently proposed molecular structure-descriptor, used in the modeling of certain features of the 3D structure of organic molecules, in particular of the degree of folding of proteins and other long-chain biopolymers.
IVAN GUTMAN +4 more
doaj +3 more sources
A graph theoretical approach to cis/trans isomerism [PDF]
Journal of the Serbian Chemical Society, 2014 A simple graph-theory-based model is put forward, by means of which it is possible to express the energy difference between geometrically non-equivalent forms of a conjugated polyene.
Furtula Boris +2 more
doaj +1 more source