Connectivity

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

Views

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Workflows

• BDBBuilderKNIME Hub
• DrugRepurposingPipeline_OpenTargetsKNIME Hub

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Developers