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

This node lets you handle unconnected CDK molecules. This is necessary because some algorithms won't work with unconnected structures. You have the choice to completely remove the compounds that contain unconnected molecules, remove all molecule parts except the biggest one, or keep all fragments as separate molecules.

Options

Column with molecules
Select the column containing the molecular structure
Remove complete row
Replaces the cell that contains a molecule with multiple fragments by a missing data cell
Leave biggest fragment
Removes all fragments except the biggest from unconnected molecules
Add column with all fragments
Adds a collection column that contains all fragments a molecule consists of

Input Ports

Table containing molecular structures

Output Ports

As input but without unconnected molecules

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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