Ward

The Ward application uses Ward's minimum variance method for clustering molecules based on molecular fingerprints or other descriptors. Murtagh's reciprocal nearest neighbor (RNN) algorithm is applied as a heuristic to achieve fast calculation times.

Options

Number of clusters
Number of clusters.
Descriptor
Molecular descriptor.
Dissimilarity metric
Dissimilarity metric.
Structure column
The structure column.

Input Ports

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Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

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Output table that contains cluster indexes.

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Installation

To use this node in KNIME, install the extension ChemAxon/Infocom JChem Extensions Feature 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: Infocom Corporation
Plugin version: 4.7.0.v240102
On NodePit since: 2024-07-09
Last update: 2024-07-26
KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3

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