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Tautomer Generator

KNIME CDK Integration version 1.5.700.v202004290959 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

AMBIT's tautomer generator to enumerate viable tautomers for CDK molecules. Either the single most viable tautomer or all possible tautomers can be generated.

Ambit-Tautomer: An Open Source Tool for Tautomer Generation. DOI: 10.1002/minf.201200133

AMBIT RESTful web services: an implementation of the OpenTox application programming interface. DOI: 10.1186/1758-2946-3-18

Options

Column with molecules
Select the column that contains molecules.
Mode
Whether all tautomers or just the best should be generated.

Input Ports

Table with CDK molecules.

Output Ports

Table with CDK tautomers.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install KNIME-CDK from the following update site:

KNIME 4.1
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