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: 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-catalysed cross-couplings giving stereodefined tetrasubstituted alkenes (JACS 2021; academic-industrial collaboration with data-science ligand analysis). A ChemRxiv preprint exists (10.26434/chemrxiv-2021-sb0fn) and may offer a more accessible SI than the ACS page. The data format (screening tables, ligand descriptor spreadsheets, substrate scope) has not been checked. Scope first which tables are reaction data. Ligand-descriptor or regression tables are not reactions.
Known locations:
Outcomes probably include E/Z ratios or stereoselectivity as well as yields. They need selectivity measurements and correct alkene stereochemistry in SMILES. Organometallic coupling partners need careful representation. There may be several reaction templates (stereoconvergent vs stereodivergent).
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.