Splits up disconnected fragment molecules contained in a single RDKit molecule cell and extracts these molecules into separate cells, also sanitizing these molecules if desired. If the input cell is empty (missing), the input cell will be used as result with the appropriate reference column. If the input molecule contains only one fragment it will result in a single row. The node can either be used with an input table or based on flow variable input for the molecules and their format. Supported molecule formats are RDKit Mol cells (when connecting an input table), SMILES, MOL and SDF.
Please be aware that auto-conversion (e.g for SMILES input) may fail when connecting an input table.
The Advanced Tab offers different options to treat conversion failures, empty input cells and zero-atom molecules (empty molecules). You may configure the node to fail, to generate empty cells with or without warning, or to skip the input with or without warning.
The node can be used for instance after a Quickform Molecule Input node, which brings up a sketcher in the KNIME Web Portal. When the user draws multiple molecules at once this node will split up the users input into multiple molecules.
- Type: TableInput table with RDKit MoleculesInput table with RDKit Molecules, which may contain disconnected fragment molecules.