RDKit Molecule Catalog Filter

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.

Options

RDKit Mol column

The input column with RDKit Molecules.

Filter catalogs to apply

Define which filter catalogs shall be used for filtering.

Prefix for result columns

Column names for the second (filtered out) table are automatically assigned, but a prefix can be assigned, which makes it possible to run this node sub-sequentially with different filters.

Atom list handling

Controls whether or not lists of atoms matching the filters are generated. This also controls whether all matching atoms are in a single list or if there is a column per filter catalog.

Views

This node has no views

Workflows

• (3D) Fragment library design workflowKNIME Hub
• 01_Hitlist_Filter v2KNIME Hub
• 3.1_DruglikeFilterKNIME Hub
• Bioactive compound libraryKNIME Hub
• DrugDiscovery - compound properties predictionsKNIME Hub
• Show all 19 workflows

Links

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Developers