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 2,000 reactions; Parallel synthesis): 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.
Parallel Groebke-Blackburn-Bienaymé 3-component library synthesis (Enamine), about 700 unique products. The data is in SI File 2, a text-based PDF table (CC-BY 4.0). Each row gives the product SMILES (ChemAxon CXSMILES with |c:...,t:...| extensions), the amine, aldehyde and isonitrile IDs and SMILES, and the yield in mg and %. There are about 2052 rows, including zero-yield outcomes, which should be kept as negative results. General procedures and conditions are in SI File 3. Reactant structure drawings are in SI File 1 (ZIP of PDFs). Pitfalls: long SMILES wrap across several text lines inside table cells, so parse by column position (e.g. pdfplumber word coordinates) rather than by raw text order. Strip CXSMILES extensions before validation. Amines may appear as salts (e.g. 'Cl.' prefix). Rows are grouped under condition headings (preliminary experiments with TsOH vs Sc(OTf)3 catalyst, then the library runs), and those conditions must be carried into each reaction. An author-supplied spreadsheet version is reported to exist but is not public. Check with the ORD maintainers before starting to avoid duplicated effort. Cite DOI 10.3762/bjoc.20.143.
Known locations:
Rows run across many condition sections (catalyst and scale vary), so templating must track section headers. Wrapped SMILES make reconstruction errors likely, which can be checked with RDKit parse plus a GBB reaction template (amine + aldehyde + isonitrile -> product) against the listed product SMILES. Yields are isolated mg/%; confirm purification and analysis details in SI File 3. The 2052 rows exceed ORD's estimate of 2000; reconcile the count.
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.