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Fingerprints

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

Creates a new column containing a fingerprint for the molecules. The computations are based on the CDK toolkit.

Options

Molecule column
Select the column containing the molecular structure.
Extended fingerprints
Generate extended fingerprints.

Input Ports

Table containing molecular structure based on which the fingerprints should be calculated.

Output Ports

As input but with an additional column.

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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