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Speedy SMILES Remove Broken Bonds Filter

Community NodesVernalisSpeedy SMILESFiltersStreamable
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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

Node details

Input ports
  1. Type: Table
    SMILES Cells
    Input Table containing a SMILES Column
Output ports
  1. Type: Table
    Kept Rows
    Only rows without broken bonds

Extension

The Speedy SMILES Remove Broken Bonds Filter node is part of this extension:

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Related workflows & nodes

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