Speedy SMILES Remove Broken Bonds Filter

Manipulator

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

Input Ports

  1. Type: Data
    Input Table containing a SMILES Column

Output Ports

  1. Type: Data
    Only rows without broken bonds

Extension

This node is part of the extension

Vernalis KNIME Nodes

v1.20.3

Short Link

Drag node into KNIME Analytics Platform