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rxn4chemistry / rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
http://rxnmapper.ai
MIT License
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if the atom mapping is invalid, should we remove this reaction when trainning model? #45

Closed yangxfei closed 1 year ago

yangxfei commented 1 year ago

Hello, if with rxnmapper adding atom mapping, the reaction 's atom mapping is invalid or the confidence score is low, should I discard this reaction while trainning model?

with rdkit, we could validate if the atom mapping is valid or not, i am not sure if I should filter out all the invalid reaction with invalid atom mapping. Thanks.

avaucher commented 1 year ago

Hi @yangxfei, I guess this is mainly up to you. It is possible that some reactions for which the atom mapping is incorrect or has low confidence are actually correct; we haven't investigated that.

yangxfei commented 1 year ago

thanks, @avaucher ,I got it.