Dataset 47463309 1 - Githubissues

qai222 commented 1 month ago

resubmit https://github.com/open-reaction-database/ord-data/pull/183 based on discussion in https://github.com/open-reaction-database/ord-data/issues/193

changes:

pre-mix are now in ReactionConditions
two ProductCompound are used to represent the enantiomers, each with a unique chiral SMILES
signs of ee values were corrected
peak area were calculated for individual enantiomers based on the total reported peak area and ee

note:

derivatization reaction: I still included the steps for derivatization reaction as ReactionWorkup instances as I feel they are still important, especially when solvent/catalyst/conditions of the derivatization are all different from the main reaction.

bdeadman commented 1 month ago

Thanks @qai222. I'll review it tonight. I was about to say add the description I can see you found the validation error.

qai222 commented 1 month ago

Could you @bdeadman please wait a bit before reviewing this submission? I may need to modify it again as I have not included derivatization products as ProductCompound. I'm thinking how to link the derivative product to the intended desired product.

qai222 commented 4 weeks ago

@bdeadman the submission is ready for review

open-reaction-database / ord-data

Dataset 47463309 1 #198