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

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

Output Ports

Icon
Output table that contains cluster indexes.

Popular Predecessors

Popular Successors

Views

This node has no views

Workflows

  • No workflows found

Links

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.

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.v240300
On NodePit since: 2024-07-09
Last update: 2024-11-21
KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!