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RDKit Two Component Reaction

DeprecatedRDKit Nodes for Knime version 3.8.0.v201906261723 by NIBR

Applies a reaction to two RDKit Mol columns.

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 molecules that were used.

Options

Reactants 1 RDKit Mol column
The column containing the first reactant molecules
Reactants 2 RDKit Mol column
The column containing the second reactant molecules
Reaction SMARTS
A reaction SMARTS describing the reaction.
For a description of the format, please see Chapter 2 of 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.
Do Matrix Expansion
If checked, each reactant 1 will be combined with each reactant 2 yielding the combinatorial expansion of the reactants. If not checked, reactants 1 and 2 will be combined sequentially, with the longer list determining the number of output rows.

Input Ports

Data with RDKit Mol column
Data with RDKit Mol column

Output Ports

Product molecules

Installation

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

KNIME 4.0
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Developers

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