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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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Dataset from 24Golden paper Fig 7 #194 #197

Closed bdeadman closed 1 month ago

bdeadman commented 1 month ago

194

github-actions[bot] commented 1 month ago
Change summary: Filename Added Removed Changed
data/Fig_7_data_dataset.pbtxt 1 0 0
1 0 0
bdeadman commented 1 month ago

@skearnes @connorcoley

I've already reviewed this data from the Stahl group so it should just need a review to confirm it can move from the branch to main.

connorcoley commented 1 month ago

Is this meant to just be a single reaction?

bdeadman commented 1 month ago

It should be 288 reactions. I've downloaded the file from the open-reaction-database:#194 branch to check it again (see below).

image

github-actions[bot] commented 1 month ago
Change summary: Filename Added Removed Changed
data/a1/ord_dataset-a12fa15d036d489c971b0b514caeae52.pb.gz 288 0 0
288 0 0
bdeadman commented 1 month ago

The count_reactions workflow was failing and giving the following error:

INFO 2024-08-05 13:06:56,894 reactions.py:40: data/c2/ord_dataset-c2ad1656a3ca4d08888ffb6e3f3a2742.pb.gz: 2701 HEAD detached at 9aa515c Untracked files: (use "git add ..." to include in what will be committed) ord-schema/

nothing added to commit but untracked files present (use "git add" to track) warning: redirecting to https://github.com/open-reaction-database/ord-data.git/ Uploading LFS objects: 100% (526/526), 1.2 GB | 0 B/s, done. To https://github.com/open-reaction-database/ord-data.git ! [rejected] HEAD -> #194 (fetch first) error: failed to push some refs to 'https://github.com/open-reaction-database/ord-data.git' hint: Updates were rejected because the remote contains work that you do not hint: have locally. This is usually caused by another repository pushing to hint: the same ref. If you want to integrate the remote changes, use hint: 'git pull' before pushing again. hint: See the 'Note about fast-forwards' in 'git push --help' for details. Error: Process completed with exit code 1.

To solve I have removed the new dataset on my local open-reaction-database:#194 repo, committed and pushed the change, then added the file (the post ORD processing version) back in, commit and push again. Now the workflows run again and count_reactions shows the correct 288 added.

bdeadman commented 1 month ago

@connorcoley @skearnes The problem with the reaction count has been resolved. How it happened may be worth a discussion at some point, but I'll see if it happens again.

This dataset should be ready for release.

github-actions[bot] commented 1 month ago
Change summary: Filename Added Removed Changed
data/a1/ord_dataset-a12fa15d036d489c971b0b514caeae52.pb.gz 288 0 0
288 0 0