RDKit Functional Group Filter

This node can be used for filtering sets of molecules based on named substructures (functional groups based on SMARTS). Note that the default definitions are constructed to try and define functional groups relevant for reactivity; consequently groups like -CF3 do not match the halogen pattern.

Options

RDKit Mol column

It specifies which column contains the set of RDKit molecules.

Functional group definition file

File containing functional group definitions. This input is optional. Alternatively you may press "Load Defaults" to use default functional group definitions. Pressing the info button on the very right shows the content of the currently selected definitions incl. all SMARTS that describe the functional groups.

List of functional group filters

Defines the conditions for filtering molecules. Select the ones that needs to be applied on the molecules. If no filter pattern is selected, molecules are sent to the matching output table.

Recording of first non-matching pattern in new column

If checked, an additional column (the name can be specified) containing the first non-matching pattern is added to the table of failing molecules.

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Workflows

• (3D) Fragment library design workflowKNIME Hub
• 02_Reaction_EnumerationKNIME Hub
• 02_SimilaritySearchKNIME Hub
• 03_SimilaritySearchKNIME Hub
• 03_Template_EnumerationKNIME Hub
• Show all 18 workflows

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