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Plane of Best Fit Calculator

Erlwood Knime Open Source Cheminformatics version 4.0.0.v201912051245 by Erlwood

Calculates the Plane of Best Fit (PBF) value for a molecule or series of molecules. Follows the method outlined by Nicholas C. Firth, Nathan Brown, and Julian Blagg from the The Institute of Cancer Research and included in RDKit. Further details can be found at http://pubs.acs.org/doi/abs/10.1021/ci300293f.

Options

Columns to PBF value
Select the columns of SDF data to calculate the plane of best fit (PBF) value for.
Remove Hydrogens before calculations
Select whether to include hydrogens in calculation. Default is not to as in PBF paper.

Input Ports

Table including columns of type SDF from which to calculate PBF value

Output Ports

Output table including PBF values for selected SDF columns

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Erlwood Knime Open Source Cheminformatics from the following update site:

KNIME 4.1
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