Speedy SMILES Organic Subset Molecules Splitter

This node removes rows with molecules containing non-organic subset elements (C, N, O, S, P, B, F, Cl, Br, I, H, and the pseudo element symbols D and T for 2-H and 3-H respectively)

This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com


Select SMILES column
The SMILES column, containing molecules
Keep missing values
If checked, then rows containing missing values in the SMILES column are kept, otherwise they are removed
Keep Matches
If checked, then matches (i.e. molecule containing non-organic subset elements) will be kept, otherwise they will be discarded
Keep any atoms ('*')
If this option is selected, the SMILES 'any atom', '*' will be treated as an organic subset atom and kept

Input Ports

Input Table containing a SMILES Column

Output Ports

Only rows with only a single component
Rows with multiple components, and optionally missing values in the SMILES column


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