Build an Open Reaction Database (ORD) dataset of the reactions reported in:
The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.
Every reaction the paper reports with its data (the wishlist estimates about 400 reactions; HTE): inputs with amounts and roles, conditions, workups, outcomes and provenance, following the ord-curation Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.
Ni-catalyzed C-N cross-coupling HTE (dual-base strategy), about 400 reactions. The full reaction data exists as a multi-sheet spreadsheet (about 15 sheets) from the originating company and is not publicly available. The public SI is a PDF (ACS, mirrored on figshare, CC BY-NC 4.0). The sheets may need different ORD templates, and compounds are listed without SMILES, so SMILES generation is required. This item is currently assigned within ORD.
Known locations:
Multiple sheets likely correspond to different experiment designs and templates. Compound list requires SMILES generation. Source data is private.
dataset: the ORD Dataset, compressed (.binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.sources: a .zip with a README.md (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and validation.txt, the output of ORD's validator (ord-schema 0.8.3) on the dataset file.Open the wishlist card. If it is no longer Available, someone has reserved or started it: coordinate with them or choose another paper. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.