Topology and geometry in molecular graphs
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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