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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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False atom mapping result. #16

Closed queliyong closed 3 years ago

queliyong commented 3 years ago

Hi, Considering mapping this reaction: 'C=CC(C=C)C(O)C23CC1CC(CC(C1)C2)C3>>C=CC(C=C)C(Br)C23CC1CC(CC(C1)C2)C3' It gives: 'OCH:6[C:8]12[CH2:9][CH:10]3[CH2:11]CH:12[CH2:17]2>>[CH2:1]=[CH:2]CH:3CH:6[C:8]12[CH2:9][CH:10]3[CH2:11]CH:12[CH2:17]2' image

It seems the Br atom is incorrectly mapped, thank you very much for your help.

pschwllr commented 3 years ago
image

What would you like to see? No atom-mapping number for the Br atom?

If there is a Br atom on the in the reactants the product Br will be mapped to that Br atom.

image
queliyong commented 3 years ago
image

What would you like to see? No atom-mapping number for the Br atom?

If there is a Br atom on the in the reactants the product Br will be mapped to that Br atom.

image

Thanks a lot, I see.