update branch #217
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update branch #217
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…#203) * Miniaturised Suzuki couplings, reductive aminations, and N-alkylations (#202) * 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 * 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 * Update submission * Update badges * Update badges * Replace the Suzuki dataset Replacement Suzuki dataset updated after review. * Update submission * updated reductive amination dataset to include library synthesis * Update badges * Update submission * updated alkylation dataset Updates made in response to peer review. * Update submission --------- Co-authored-by: github-actions <[email protected]> Co-authored-by: Steven Kearnes <[email protected]>
…#209) * Split ord_dataset-de0979205c84441190feef587fef8d6d into pieces (#208) * Update badges * Update submission * Update badges --------- Co-authored-by: github-actions <[email protected]>
* Set is_mined=True for USPTO data * rerun failures
…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]>
* add dataset (#212) Adding Doyle group Chan Lam coupling dataset on behalf of Shivaani. * Update submission * Update badges --------- Co-authored-by: github-actions <[email protected]>
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