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CDK to Molecule

KNIME CDK Integration version 1.5.700.v201711101057 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

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.

Input Ports

Table containing CDK molecules

Output Ports

Table with the molecules' converted string representations

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Update Site

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

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