Reaction Automapper

Community Extensions
1

Hi Mikhail,

Many thanks for starting to implement reaction nodes into Indigo. Reaction nodes within KNIME are greatly under-represented so I really look forward to seeing some additions in this area.

I was having a quick look at the Reaction Automapper node and I was finding the mappings were not working as expected. If I took the reaction shown where Bromo has been replaced by Piperazine (Bromobenzene + Piperazine -> BenzenePiperazine), then when the automapping has been generated, the carbon atom which had the Bromo attached in the sm, and now the Piperazine attached in the product is labelled differently. Surely the numbering for this carbon should be the same in both the sm and product.

Simon.

2

Hi Simon,

Thanks for the notice. I think we can implement a new heuristic in the nearest future.

Alexander.

3

Hi Simon,

We have implemented some heuristic for this case in the automapper algorithm, and now it produces the correct result. You can try an updated version of Indigo nodes from the nightly builds.

Best regards,
Mikhail

4

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