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open-reaction-database / ord-data

Official data repository for the Open Reaction Database
https://open-reaction-database.org
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Uploading dataset pbtxt for Shields Doyle Paper #51

Closed Jesus00-1 closed 3 years ago

Jesus00-1 commented 3 years ago

Pbtxt files were created using the interactive web editor. Reactions are from the paper https://doi.org/10.1038/s41586-021-03213-y. Template reactions pbtxt and csv files are attached.

Note 0% Yields did not show up in the schema when checking for consistency.

This is an enumerated dataset of 1728 reactions from imidazole arylation for figure S42.

Shields_arylation_figS42.zip

This is an enumerated dataset of 256 reactions from imidazole arylation for figure S45 (Extended ligand set for testing model out of sample prediction performance)

experiment_index_extended_dataset.zip

Jesus00-1 commented 3 years ago

The extended ligand set was not labeled. It is attached with a label here.

experiment_index_extended_dataset_labeled.zip

skearnes commented 3 years ago

Hi @Jesus00-1, thanks for the PR and the bug report. I've updated the web editor with https://github.com/open-reaction-database/ord-editor/pull/81; would you mind re-adding the zero yield values to the submission? They should be preserved now.

Jesus00-1 commented 3 years ago

Hi,

They are attached. Let me know if there is anything else I need to do on my end.

Figure S42 and the extended dataset (S45)

experiment_index_S42.zip

experiment_index_extended.zip

Thank you!

skearnes commented 3 years ago

Oh, sorry, would you mind committing the updated files so they can be merged in this PR?

skearnes commented 3 years ago

Oh, sorry, would you mind committing the updated files so they can be merged in this PR?

(If it's easier, feel free to a create a new PR with the updated pbtxt.)