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NodeNode / Manipulator

Speedy SMILES Ring Count

Community Nodes Vernalis Speedy SMILES Properties Streamable
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This node returns the ring count of a SMILES Cell. More specifically, it returns the count of ring closure bonds. 'Broken' ring closure bonds (i.e. those with an end missing) will be flagged in the console log, and can be removed by pre-filtering with the 'Speedy SMILES Remove Broken Bonds' filter/splitter nodes

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
    HACs
    Heavy atom counts (HACs)

Extension

The Speedy SMILES Ring Count node is part of this extension:

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Related workflows & nodes

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    Speedy SMILES ChEMBL Preprocessing and Benchmarking
    Vernalis Speedy SMILES Benchmarking
    +3
    This workflow demonstrates the use of the Vernalis Speedy SMILES nodes to pre-process and…
    knime > Examples > 99_Community > 04_Vernalis > 05_Speedy_SMILES_ChEMBL_Preprocessing_Benchmarking
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