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Tautomer Generator

KNIME CDK Integration version 1.5.700.v202006231106 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

Icon
Table with CDK molecules.

Output Ports

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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 4.3

A zipped version of the software site can be downloaded here.

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Developers

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