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Fingerprint Clustering

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

: Table containing the molecules with a fingerprint property

Output Ports

: Table containing the molecules with a Cluster ID property

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Installation

To use this node in KNIME, install the extension LigandScout Extensions for the KNIME Workbench from the below update site following our NodePit Product and Node Installation Guide:

v5.3

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

Plugin provider: InteLigand GmbH

Plugin version: 1.9.3

On NodePit since: 2024-07-09

Last update: 2024-12-13

KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0

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