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

Output Ports

  1. Port Type: Data
    Molecules which have not been filtered out
  2. Port Type: Data
    Molecules which have been filtered out and associated reasons