RDKit Nodes for Knime version 4.0.0.v201912021105 by NIBR
Sets, changes and/or retrieves SMILES structures of RDKit table header properties, which
can be made visible using the RDKit Interactive View.
Beside the column title a KNIME column can have properties assigned. Use this node to manipulate the property that controls the SMILES value used by the RDKit Interactive View to render a molecule in the column header. This node will not change any of the column titles / names.
This node takes a Data Table as first input - the data of the table remains unchanged, only the column properties get affected by the change. You may either use existing column titles of the Data Table as SMILES properties (if they are valid SMILES), or read SMILES values from a SMILES Definition Table that is connected to the second input port.
If a SMILES Definition Table is connected it needs to contain at least two columns: One defines a SMILES value and the other the name of the target column that should receive the SMILES value in the header property. The node will now walk through all columns of the Data Table and checks, if a SMILES value is available in the SMILES Definition Table for that column. If the name of the column is found in the SMILES Definition Table it will set the associated SMILES value as a column property, and the SMILES will show up in subsequent RDKit Interactive Views. If there is no SMILES value but an empty cell defined for that column, the SMILES property gets removed instead.
The Data Table is available with the manipulated column properties on the first output port. The second output table contains information about all columns that have SMILES values as properties attached. It can be used to manipulate these structure (e.g. canonicalizing them) and to reassign them afterwards again to make these changes visible in the column headers.
Optionally, it is possible to remove all SMILES information from the column properties before applying any new SMILES values to them.
To use this node in KNIME, install RDKit KNIME integration from the following update site:
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