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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.


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

Table containing molecular structures

Output Ports

As input but with added implicit hydrogens

Best Friends (Incoming)

Best Friends (Outgoing)


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

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