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MolSimilarity

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

Calculates the dissimilarity using different descriptors and several different metrics.

Options

Query structure column
The query structure column.
Target structure column
The target structure column.
Descriptors
Calculates the dissimilarity using the specified descriptors.
Dissimilarity metric
Calculates the dissimilarity using the specified distance metric.

Input Ports

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

Output Ports

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Output table that contains dissimilarity value.

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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