Speedy SMILES Convert D / T Pseudoatoms to Hydrogen Isotopes

This node moves converts the D and T pseudoatoms to 2H and 3H isotopes

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
Remove input columns
If checked, then the input column is removed

Input Ports

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SMILES

Output Ports

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SMILES with D and T replaced with hydrogen isotopes

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Installation

To use this node in KNIME, install the extension Vernalis KNIME Nodes from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: Vernalis Research, UK
Plugin version: 1.36.5.v202312061029
On NodePit since: 2023-12-06
Last update: 2024-04-23
Tags: Streamable
KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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