StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.30.2.v202106181332 by Vernalis (R&D), UK
This node desalts SMILES strings by splitting into their individual components and counting the number of heavy atoms in each component. The component(s) with the most heavy atoms (HAC) are kept. In the event of more the 1 component having the same HAC, then the behaviour depends on the Tie-break settings
NB This is a crude but fast algorithm. Certain cases (e.g. 'C1.C1') may give erroneous results. Such cases can be detected using the 'Speedy SMILES Remove Broken Bonds' filter or splitter node
To use this node in KNIME, install Vernalis KNIME Nodes from the following update site:
A zipped version of the software site can be downloaded here.
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