RDKit Nodes for Knime version 4.0.1.v202006261025 by NIBR
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.
To use this node in KNIME, install RDKit KNIME JUnit Test from the following update site:
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