Speedy SMILES Ring Count

This node returns the ring count of a SMILES Cell. More specifically, it returns the count of ring closure bonds. 'Broken' ring closure bonds (i.e. those with an end missing) will be flagged in the console log, and can be removed by pre-filtering with the 'Speedy SMILES Remove Broken Bonds' filter/splitter nodes

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

Input Ports

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Input Table containing a SMILES Column

Output Ports

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Heavy atom counts (HACs)

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