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.
ACS Catal. 2021 (issued online 2020-12-31), doi 10.1021/acscatal.0c04648. Enantio- and diastereoselective Rh-catalysed conjugate addition of aryl/vinyl boronic acids to dehydroproline electrophiles, giving 3-substituted proline analogues. An HTE campaign identified the chiral catalyst, followed by a substrate scope. Crossref lists one SI file; its format was not checked because ACS pages block automated access. Expect HTE screening results (ligand/metal/conditions vs. yield, dr and ee) as tables or heatmaps, plus scope entries with isolated yields and selectivities. SMILES must be drawn from structures or names. The closed-access SI cannot be re-hosted; cite and reference it only.
Known locations:
Outcomes include diastereo- and enantioselectivity (dr, ee) alongside yield. HTE screen outcomes may be assay yields (HPLC/UPLC with internal standard) rather than isolated yields. Chiral ligands need correct stereo SMILES. Screen and scope may use different conditions.
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.