Dataset from 24Golden paper Fig 7 #194 #197
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* Uploading dataset pbtxt for 24Golden paper Fig 7 https://doi.org/10.1016/j.chempr.2024.04.001 * Add files via upload This is the revised .pbtxt file reviewed by @bendeadman for Fig. 7 data. Changes made: - Elaborated the dataset description - Added the well identifier to reactions - added some 'details' to the reaction identifiers and the product LC measurement to give context. - changed the provenance html to point to the doi link (should be more permanent) * Delete 24_Golden_Fig_7_dataset.pbtxt
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Change summary:
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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. |
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Is this meant to just be a single reaction? |
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It should be 288 reactions. I've downloaded the file from the open-reaction-database:#194 branch to check it again (see below).
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Count reactions workflow failing so removing the dataset to redo pull.
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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 nothing added to commit but untracked files present (use "git add" to track) 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. |
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@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. |
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#196) * 1440 suzuki rxns 1440 suzuki rxns from https://doi.org/10.1038/s44160-023-00351-1. * added first subset of reductive aminations, and added name for suzuki dataset * Dataset from 24Golden paper Fig 7 #194 (#197) * Uploading dataset pbtxt for 24Golden paper Fig 7 (#194) * Uploading dataset pbtxt for 24Golden paper Fig 7 https://doi.org/10.1016/j.chempr.2024.04.001 * Add files via upload This is the revised .pbtxt file reviewed by @bendeadman for Fig. 7 data. Changes made: - Elaborated the dataset description - Added the well identifier to reactions - added some 'details' to the reaction identifiers and the product LC measurement to give context. - changed the provenance html to point to the doi link (should be more permanent) * Delete 24_Golden_Fig_7_dataset.pbtxt * Update submission * Remove dataset to redo pull Count reactions workflow failing so removing the dataset to redo pull. * added the dataset back in * Update badges --------- Co-authored-by: spencerheins <[email protected]> Co-authored-by: github-actions <[email protected]> * now with all 3 dataset files including updates to suzuki and red am * Rogue quotation mark in description - fixed * Delete alkylation_merge.pbtxt * Fixed tag on core_SMILES outcome * Added dataset name and descriptor to Suzuki --------- Co-authored-by: spencerheins <[email protected]> Co-authored-by: github-actions <[email protected]>
* Uploading dataset pbtxt for 24Golden paper Fig 7 (#194) * Uploading dataset pbtxt for 24Golden paper Fig 7 https://doi.org/10.1016/j.chempr.2024.04.001 * Add files via upload This is the revised .pbtxt file reviewed by @bendeadman for Fig. 7 data. Changes made: - Elaborated the dataset description - Added the well identifier to reactions - added some 'details' to the reaction identifiers and the product LC measurement to give context. - changed the provenance html to point to the doi link (should be more permanent) * Delete 24_Golden_Fig_7_dataset.pbtxt * Update submission * Remove dataset to redo pull Count reactions workflow failing so removing the dataset to redo pull. * added the dataset back in * Update badges --------- Co-authored-by: spencerheins <[email protected]> Co-authored-by: github-actions <[email protected]>
…istry (#206) * submission 47465522 (#192) * submission 47465522 * submission 47465522 - update details * submission 47465522 - update pd catalyst details * Dataset from 24Golden paper Fig 7 #194 (#197) (#205) * Uploading dataset pbtxt for 24Golden paper Fig 7 (#194) * Uploading dataset pbtxt for 24Golden paper Fig 7 https://doi.org/10.1016/j.chempr.2024.04.001 * Add files via upload This is the revised .pbtxt file reviewed by @bendeadman for Fig. 7 data. Changes made: - Elaborated the dataset description - Added the well identifier to reactions - added some 'details' to the reaction identifiers and the product LC measurement to give context. - changed the provenance html to point to the doi link (should be more permanent) * Delete 24_Golden_Fig_7_dataset.pbtxt * Update submission * Remove dataset to redo pull Count reactions workflow failing so removing the dataset to redo pull. * added the dataset back in * Update badges --------- Co-authored-by: spencerheins <[email protected]> Co-authored-by: github-actions <[email protected]> * Revert "Dataset from 24Golden paper Fig 7 #194 (#197) (#205)" This reverts commit 3efa3c4. * Replace dataset with edited version Added addition device details, and some extra details to the catalyst descriptions. * Updated the dataset Hopefully fixed the record created timestamp so it will pass tests. * add dataset name and description back in * Update record creation timestamp Trying to avoid validation error where record created is later than record modified - possibly due to American month format! * Update submission * Update badges * update file with dataset name and description --------- Co-authored-by: Qianxiang Ai <[email protected]> Co-authored-by: spencerheins <[email protected]> Co-authored-by: github-actions <[email protected]>
#194