0 ×

Speedy SMILES Ring Count

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.24.4.qualifier by Vernalis (R&D), UK

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

Options

Select SMILES column
The SMILES column, containing molecules

Input Ports

Input Table containing a SMILES Column

Output Ports

Heavy atom counts (HACs)

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install Vernalis KNIME Nodes from the following update site:

KNIME 4.1
Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform.

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.