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 300 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.
ACS Catalysis 2023 (DOI 10.1021/acscatal.3c04566), closed access. About 300 high-throughput experiments on copper/oxamate-promoted C-N cross-coupling of alpha-branched amines with complex aryl halides, used in a data-science study of ligand function. The data is in tables in the SI PDF. SMILES must be determined for the 25 oxamate ligands, and possibly for the complex aryl halide and amine partners. The publisher site blocks automated access, so contributors need to download the SI themselves. No repository deposit was found.
Known locations:
Ligand identities must be converted from drawn structures or codes to SMILES and cross-checked. Complex, drug-like aryl halides raise the risk of SMILES errors. The outcome metric (assay yield vs LC area%) and the HTE plate conditions (scale, solvent, base, Cu source, temperature) must be taken from the SI.
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.