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

Find here

Community Nodes > RDKit > Experimental

Make sure to have this extension installed:

RDKit KNIME integration

Update site for KNIME Analytics Platform 3.7:
KNIME Community Contributions (3.7)

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