RDKit One Component Reaction

This Node Is Deprecated — This version of the node has been replaced with a new and improved version. The old version is kept for backwards-compatibility, but for all new workflows we suggest to use the version linked below.
Go to Suggested ReplacementRDKit One Component Reaction
Applies a reaction to an input RDKit Mol column.

The output table contains a row for each product produced by applying the reaction to the inputs.
Each row contains the product molecule, index information, and the reactant molecule that was used.

Options

RDKit Mol column
The column containing reactant molecules
Reaction SMARTS
A reaction SMARTS describing the reaction.
For a description of the format, please have a look in The RDKit Book.
Use Reaction from RXN file
If you want to use a reaction file rather than a smarts pattern, select this box and choose the RXN file in the file browser.

Input Ports

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Data with SMILES or RDKit Molecule column

Output Ports

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Product molecules

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Installation

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

v5.4

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

Plugin provider: Novartis
Plugin version: 5.2.0.v202411222130
On NodePit since: 2024-12-06
Last update: 2024-12-21
Tags: Deprecated
KNIME versions: v5.4, v5.3, 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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