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Diversity Picker

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The Diversity Picker node finds the most diverse molecules from the input table (fingerprint selection).

Options

Settings

Algorithm
Choose the algorithm to perform the selection.
(Default: deterministic)
Fingerprint Property
Select the fingerprint property to use for the selection of the molecules.
Num. of Molecules
Select the number of molecules to pick.
(Default: 10)

Input Ports

Icon
Table containing the molecules with a fingerprint property

Output Ports

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Table containing the picked molecules

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install LigandScout Extensions for the KNIME Workbench from the following update site:

KNIME 4.3

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Developers

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