BCUT

Manipulator

Calculates lowest and highest eigenvalues of the original Burden matrix and the three variant introduced by Pearlamn and Smith (ref: R. S. Pearlman and K.M. Smith: Novel Software Tools for Chemical Diversity, Perspectives in Drug Discovery and Design, 9/10/11: 339-353, 1998.) These three variants are: atom charge, atom polarizability and hydrogen bond acceptor/donor properties. The number of lowest and/or highest eigenvalues to be calculated are specified in the corresponding parameter configuration.

Input Ports

  1. Type: Data
    Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

  1. Type: Data
    Output table that contains BCUT descriptors.

Extension

This node is part of the extension

ChemAxon/Infocom JChem Extensions Feature

v4.0.0

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