StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.30.1.v202103301200 by Vernalis (R&D), UK
This node converts SMILES strings to a scaffold representation. By default, all atoms are represented as 'C' (i.e. carbon), and the output is a SMILES string. However, when 'Any Atom' ('*' in SMILES) is used, and the 'Keep Aromatic atoms aromatic' option is selected, then a SMARTS cell is returned, using the SMARTS 'A' and 'a' atoms, as these are not valid SMILES. See the individual options below for details.
NB, no canonicalisation of the output is attempted , and so if grouping molecules by identical scaffold is required, then the output should subsequently be passed into a toolkit for canonicalisation
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