Speedy SMILES Remove Multicomponent molecules Splitter

This node removes rows which contain multi-component molecules

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

Options

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. Molecules with only a single component) will be kept, otherwise they will be discarded

Input Ports

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Input Table containing a SMILES Column

Output Ports

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

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