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Speedy SMILES Clean Bonds

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.12.0.v201708101336 by Vernalis (R&D), UK

This node cleans unecessary bonds:

  • Single bonds - only retained then they are between two aromatic atoms
  • Aromatic bonds - all removed
This is to comply with the suggestion in OpenSMILES that these bond types are implicit, and so the only need for them is for an explicit single bond between two aromatic atoms

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
Remove input columns
If checked, then the input column is removed

Input Ports

SMILES

Output Ports

SMILES with bonds cleaned

Update Site

To use this node in KNIME, install Vernalis Speedy SMILES extension for KNIME Workbench from the following update site:

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