Molecular Electrostatic Potential as a Graph
Edgar E. Daza,
We 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. The
applications of this algorithm to compare and classify molecules through their electrostatic potential are illustrated.
Keywords: Scalar fields, graphs, rooted trees, similarity measures, molecular comparison, chemical similarity.
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