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RDKit Two Component Reaction

DeprecatedRDKit Nodes for Knime version 4.0.1.v202006261025 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.


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 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.
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


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