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Plane of Best Fit Calculator

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

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Workflows

(3D) Fragment library design workflowKNIME Hub

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Installation

To use this node in KNIME, install the extension Erlwood Knime Open Source Cheminformatics from the below update site following our NodePit Product and Node Installation Guide:

v4.2

A zipped version of the software site can be downloaded here.

Plugin provider: Erlwood

Plugin version: 4.0.0.qualifier

On NodePit since: 2020-07-13

Last update: 2024-11-14

KNIME versions: From v3.6 to v4.2

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