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Hydrogen Manipulator

KNIME CDK Integration version 1.5.700.v202006231106 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

This node adds missing hydrogens to CDK molecules and forces all hydrogens to be implicit. Stereochemistry is converted onto non-terminal bonds.

Options

Column with molecules
Select the column containing the molecular structure.
Exclude 'stereo hydrogens'
Whether stereo-relevant hydrogens should be kept.
Append Column
Appends a new molecule column (with the name as specified in the text field) if checked, replaces the original column otherwise.

Input Ports

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Table containing molecular structures

Output Ports

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As input but with added implicit hydrogens

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

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

KNIME 4.2
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Developers

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