RDKit Molecule Catalog Filter

Manipulator

Filters a table of molecules by applying filters taken from a set of standard catalogs. The second output table contains a very detailed view of the reasons why a molecule was filtered out. The node gives the option to generate one or more atom lists columns with the indexes of the atoms that matched the rule; this information can be used with the RDKit Molecule Highlighting node to color the associated substructures.

Input Ports

  1. Type: Data Input table with RDKit Molecules to be filtered

Output Ports

  1. Type: Data Molecules which have not been filtered out
  2. Type: Data Molecules which have been filtered out and associated reasons
This node is not known to be contained in any workflow.

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Community Nodes > RDKit > Experimental

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RDKit KNIME integration

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