Speedy SMILES Remove Broken Bonds Splitter

This node removes rows which contain broken bonds, i.e bonds where a numeric bond start index has no corresponding end index. This situation can occur where (rarely) a single component molecule has been rendered as a dot-disconnected SMILES string, e.g. ethane as 'C1.C1', in which case the SpeedySMILES desalter node will break these components apart to 2 'C1' components, each of which contains a 'broken' bond

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 molecules without broken bonds will be kept, otherwise they will be discarded

Input Ports

Icon
Input Table containing a SMILES Column

Output Ports

Icon
Only rows without broken bonds
Icon
Rows with broken bonds, and optionally missing values in the SMILES column

Views

This node has no views

Workflows

Further Links

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.