Hydrogen Manipulator

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.

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To use this node in KNIME, install the extension KNIME-CDK from the below update site following our NodePit Product and Node Installation Guide:

v5.3

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

Plugin provider: KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

Plugin version: 1.5.700.v202407101048

On NodePit since: 2024-07-11

Last update: 2024-11-21

KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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