Deep learning based reaction mapper #rdkit #deeplearning #AAM #chemoinformatics

Here is a great article about AtomAtom Mapping with Deep Learning!
The author use attention method and train model for reaction mapping. AAM is important technology but there are few tools to do it.

The author shared their code! Thanks. I have interest the code. So I installed the code and used the package. Following code is almost same as original code but reactions are different.

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The model can annotate complex multi component ‘Ugi’ reaction. But failed to map simple Diels Alder reaction and Claisen Rearrangement.

I would like to test more reactions for evaluate the model. It seems very useful for me.

And now I’m reading the article. Thanks for sharing nice code and article!


Published by iwatobipen

I'm medicinal chemist in mid size of pharmaceutical company. I love chemoinfo, cording, organic synthesis, my family.

One thought on “Deep learning based reaction mapper #rdkit #deeplearning #AAM #chemoinformatics

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