update the 750 AstraZeneca ELN pbtxt file #122
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one ligand smiles missing
The .pbtxt file generated from 750 reactions from AstraZeneca ELN.
One Smiles missing
Solving one missing catalyst smiles string.
A pbtxt file includes 750 reactions generated from AstraZeneca ELN
A pbtxt file includes 750 reactions generated from AZ ELN
The spreadsheet for 750 reactions generated from AZ ELN
This pbtxtx file includes 750 Buchwald_Hartwig reactions generated from AstraZeneca ELN. New features have been updated including reaction type, index, created date, dataset description, experimental Note.
correct ligand amount information of the original AZ_dataset.pbtxt file.
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It looks like many of the examples still have 1:1 metal:ligand, but not all. Are you confident in these values now? Are there any other additives/variations that might be missing from the spreadsheet? |
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It looks like many of the examples still have 1:1 metal:ligand, but not all. Are you confident in these values now? Are there any other additives/variations that might be missing from the spreadsheet? |
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It looks like many of the examples still have 1:1 metal:ligand, but not all. Are you confident in these values now? Are there any other additives/variations that might be missing from the spreadsheet? |
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Yes, I am confident in these values, because they are updated from one extra amount column I added generated from ELN. And about 20 missing values are added corresponding to the procedure details by hand. Some of the amounts are indeed the same. |
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Great, thanks! If the tests pass, I'll merge it in |
* update the 750 AstraZeneca ELN pbtxt file (#122) * uploading Dataset pbtxt for AstraZeneca dataset * Delete AZ_dataset.pbtxt one ligand smiles missing * AZ dataset The .pbtxt file generated from 750 reactions from AstraZeneca ELN. * Delete AZ_dataset.pbtxt One Smiles missing * updated AZ dataset pbtxt file Solving one missing catalyst smiles string. * Delete AZ_dataset.pbtxt * upload AstraZeneca dataset pbtxt file A pbtxt file includes 750 reactions generated from AstraZeneca ELN * Delete AZ_dataset.pbtxt * uploading AZ dataset pbtxt file A pbtxt file includes 750 reactions generated from AZ ELN * upload data spreadsheet for AZ ELN The spreadsheet for 750 reactions generated from AZ ELN * Reaction Template using web submission * reaction index modified * updated AZ_ELN pbtxt file This pbtxtx file includes 750 Buchwald_Hartwig reactions generated from AstraZeneca ELN. New features have been updated including reaction type, index, created date, dataset description, experimental Note. * Delete AZ_ELN.pbtxt * Delete AZ_dataset.xlsx * Change the time stamp errors * Delete AZ_dataset.pbtxt * update AZ_dataset.pbtxt correct ligand amount information of the original AZ_dataset.pbtxt file. * Update submission * Update badges Co-authored-by: Bozhao Nan <57164369+bznan@users.noreply.github.com> Co-authored-by: github-actions <github-actions@github.com>
Corrected the ligand amount of the previous dataset.