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C-H arylation dataset submission #174
C-H arylation dataset submission #174
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hmmm, so one of the checks says all reactions have the same ID, which i can verify is true (all of them has the same ID ord-c2e0e8e7b99b4eb8b2894520507ed3a0). Is it something simple that i missed? Does the spreadsheet need an index column? |
I believe this should be fixed if you omit the |
fixed reaction duplicate id error
Looks like reaction id issue is resolved. Here's a zip folder of everything again, with an updated template. |
Also not sure whether the descriptions were included. If you need a name and description: |
Thanks! The name and description can be added by inserting two lines at the beginning of the dataset pbtxt, see attached A few questions to double-check some minor points. I'm looking at Fig 4 of the preprint, so apologies if this is wrong:
If you are pressed for time, feel free to simply clarify the KOPiv quantity and I can make the changes to the rest of the template. |
Thanks for your feedback!
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Somehow the enumeration (or maybe from the template) generated an empty "name" identifier for each reaction that throws an error when checked by submission script. This was fixed. |
Sorry to be picky, but I think the name and description got removed from the latest submission! |
Sorry! it was my fault. Forgot to add it in. |
* C-H arylation dataset submission (#174) * add dataset file * Delete arylation dataset.pbtxt * add dataset file fixed reaction duplicate id error * Delete dataset.pbtxt * update dataset * Delete data_dataset.pbtxt * Add files via upload * add dataset pbtxt file * Update submission * Update badges --------- Co-authored-by: beef-broccoli <[email protected]> Co-authored-by: github-actions <[email protected]>
Dataset of a pd-catalyzed C-H arylation reaction with various aryl bromides, imidazoles and ligands.
Associated with publication, Fig. 4 and related texts in the manuscript. Experimental details can be found in SI Section 9.
Reaction template, result spreadsheet and dataset pbtxt files are also included.
submission 08-18-23.zip