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Replace dataset with correction#214

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bdeadman merged 3 commits intomainfrom
#214
Feb 3, 2025
Merged

Replace dataset with correction#214
bdeadman merged 3 commits intomainfrom
#214

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@bdeadman
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Correction to Golden dataset.

Correction to Golden dataset.
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Change summary:

Filename Added Removed Changed
data/a1/ord_dataset-a12fa15d036d489c971b0b514caeae52.pb.gz 0 0 288
0 0 288

@bdeadman
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@spencerheins this will be the update to your dataset. After considering it some more I realised that my previous update proposal would have replaced all the reaction ids. This version has been done in such a way to maintain the ids.

I've documented the process in a new example Jupyter Notebook that I would like to include in ord-schema open-reaction-database/ord-schema#758. Let me know if you have any issues with it being used as an example.

Also note that I have attributed the record_modification to myself for two reasons 1) if there is a problem with the update they will come to me, and 2) I wanted to include some example person information in the example notebook.

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@bdeadman - I've got no issue with using this as an example in the JN. Thanks again for the assistance.

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Change summary:

Filename Added Removed Changed
data/a1/ord_dataset-a12fa15d036d489c971b0b514caeae52.pb.gz 0 0 288
0 0 288

@bdeadman bdeadman requested a review from connorcoley January 21, 2025 04:41
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@connorcoley @skearnes - this is a correction to the Golden dataset from Wisconsin Madison. The update is documented in a Jupyter notebook (link in earlier comment) and involved updating some SMILES strings, and adding a record modified event.

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github-actions bot commented Feb 3, 2025

Change summary:

Filename Added Removed Changed
data/a1/ord_dataset-a12fa15d036d489c971b0b514caeae52.pb.gz 0 0 288
0 0 288

@bdeadman bdeadman merged commit 48886c2 into main Feb 3, 2025
@bdeadman bdeadman deleted the #214 branch February 3, 2025 12:27
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3 participants