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Ward

ChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

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.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.3

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Developers

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