Topology and geometry in molecular graphs

author: Ante Graovac, Ruđer Bošković Institute
published: Feb. 25, 2007,   recorded: November 2005,   views: 3830

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All geometrical information is missing in topological, i.e. graph theoretical description of connectivity in molecules. However, a part of molecular geometry could be recovered if some of existing graph drawing algorithms is invoked. One of these algorithms models a graph as a system of balls and springs while the second models a graph as a physical system of attractive and repulsive forces.

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