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RDKit Molecule Catalog Filter

Community NodesRDKitExperimental
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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.

Node details

Input ports
  1. Type: Table
    Input table with RDKit Molecules
    Input table with RDKit Molecules to be filtered
Output ports
  1. Type: Table
    Good molecules
    Molecules which have not been filtered out
  2. Type: Table
    Bad molecules
    Molecules which have been filtered out and associated reasons

Extension

The RDKit Molecule Catalog Filter node is part of this extension:

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Related workflows & nodes

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  2. Go to item
  3. Go to item

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