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RDKit One Component Reaction

DeprecatedRDKit Nodes for Knime version 4.2.0.v202103031419 by NIBR

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

Installation

To use this node in KNIME, install RDKit KNIME integration from the following update site:

KNIME 4.3

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

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Developers

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