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Reaction Decoder Mapper

StreamableReaction Decoder Mapper public version 1.0.0.v201912181709 by Lhasa Limited

Perform Atom-Atom Mapping (AAM) using the Reaction Decoder Tool from the EBI. This node is based on the CDK version bundled within the RDT-2.2.0-SNAPSHOT-jar-with-dependencies library which was built from source after modifications to the library including:
  1. Returning the BufferedImage object
  2. Catch scaling exception on reactions without bonds
  3. Make annotator method public to allow access
No changes to the mapping algorithm have been made.

You must ensure that the reactions provided have structures in kekule form to avoid aromatisation issues.

Reaction centre image: reaction centres are highlighted in pink and neighbouring atoms in green

Reaction highlight image: the mapping of reactant to product is colour coded via the highlight

Options

Reaction
The unmapped reaction in SMILES or MDL Rxn format.

Input Ports

Icon
A table containing unmapped reactions in SMILES or RXN format.

Output Ports

Icon
Appended mapped reactions in RXN format.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Lhasa reaction contributions 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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