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Fingerprint Clustering

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The Finger Clustering node clusters molecules from the input table using the non-deterministic k-means clustering algorithm.

Options

Settings

Fingerprint Property
Select the fingerprint property to use for the clustering of the molecules.
Num. of Molecules
Select the number of molecules per cluster.
(Default: 10)

Input Ports

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Table containing the molecules with a fingerprint property

Output Ports

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Table containing the molecules with a Cluster ID property

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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