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NodeNode / Manipulator

Speedy SMILES Clean Bonds

Community Nodes Vernalis Speedy SMILES Manipulations Streamable
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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

Node details

Input ports
  1. Type: Table
    SMILES
    SMILES
Output ports
  1. Type: Table
    Cleaned
    SMILES with bonds cleaned

Extension

The Speedy SMILES Clean Bonds node is part of this extension:

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