CDK to Molecule

Converts the CDK molecules in one of the input table's columns into various string representations (SDF, Mol2, Smiles, CML).

This node uses CDK classes to parse and display structures.

Options

CDK Column: The column that contains the CDK molecules.
Replace Column: Select this to replace the CDK column with the column containing the converted string representations. Otherwise a new column will be appended.
New column name: Enter the name of the new column here if the original column is not replaced (see option above).
Destination format: Select the destination format here.

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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:

v4.4

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.v202108110848

On NodePit since: 2021-07-02

Last update: 2021-10-15

KNIME versions: Since v3.6