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Sphere Exclusion

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

Sphere exclusion is a simple, intuitive selection method. Clustering begins by selecting an initial structure, including all structures that meet a defined similarity threshold in the first cluster, and repeating this process until all structures are in clusters. A subsequent clustering is also done as cluster formation is dependent on the initial structure and parameter selection. The structure selection process can be random or directed by some preprocessing of the structures. Clusters are defined by similarity and their number is not predetermined. Sphere exclusion is a method to select subsets; (e.g. diverse subsets). The method is highly dependent on the initial element of the input data.

Options

Minimum expected cluster count
Minimum expected cluster count.
Maximum expected cluster count
Maximum expected cluster count.
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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