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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 a low confidence score means that the obtained mapped_rxn is invalid and can not use it? #11

Closed queliyong closed 3 years ago

queliyong commented 3 years ago

Hi, I got my mapped_rxn results with low confidence scores, among 0.2~0.8. Does it mean that I can not use those results with too low score?

pschwllr commented 3 years ago

It is hard to say without seeing the reactions. If I were you I would manually check some of the atom-maps, maybe the atom-maps still make sense and there is a simple reason for the low confidence.

queliyong commented 3 years ago

It is hard to say without seeing the reactions. If I were you I would manually check some of the atom-maps, maybe the atom-maps still make sense and there is a simple reason for the low confidence.

Thanks for your advice.