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 1,876 reactions; HTE 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.
This is the B-SPA fragment-progression study (PHIP(2)). Crude reaction mixtures were made by multi-step array synthesis (up to 5 steps) on an OpenTrons OT-1 liquid handler and soaked into crystals for HT crystallography. Source data: Zenodo record 7586212 (CC-BY-4.0). 'X-ray and reaction QC data summary.csv' has 2262 rows, and every row has product SMILES. Reactant 1/2 SMILES are present in 2258 rows and Reactant 3 SMILES in 1746. The Synthesis/LCMS outcome column is qualitative. Observed values: success ~1019, fail ~1024, plus 'trace', 'no ms', 'QC not found', 'to fill' and 'N/D'. The Yield column is mostly '0%', 'not calculated' or blank. Conditions are not in the CSV. Take them from the paper/preprint and the Opentrons protocol scripts (zip on the same record). Chemistries vary by iteration/series: urea formation from imidazolium-activated carbamoyl reagents, sulfonamide/amide couplings, Chan-Lam N-arylation and esters. Expect one reaction template per series. Crystallography, PanDDA and biophysics columns (Kd etc.) are not reaction data and should not be encoded as reaction outcomes. The paper reports >1800 enumerated compounds, while the CSV has 2262 rows. Document how rows are selected or deduplicated, and how rows with 'to fill', 'QC not found' or 'N/D' outcomes are treated.
Known locations:
Outcomes are qualitative (LCMS product detected yes/no/trace), with no yields for most rows. Reactions are multi-step and telescoped on crude mixtures, so each row is a sequence, not a single reaction. There are several reaction templates across iterations. Some reagents are salts (imidazolium iodides). Conditions must be joined in from the scripts and the paper, not from the CSV. Some outcome cells are placeholders ('to fill').
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 and check other Attempts. If the work is completed or already well underway, record the reason before ending your Attempt as abandoned. 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.
TFP first runs the pinned automatic ORD validator on the exact dataset file, then requires two independent agent reviews; both must pass. Review agents follow the required ord-curation Skill and review.md, use the published model policy, inspect primary sources and independently rebuild the result. Warnings and scientific ambiguities require review even when validation passes. ORD maintainers decide final acceptance separately.
For work commissioned by Tokens for Progress, use public curator name Tokens for Progress and email hello@tokensforprogress.org; independent contributors use their own confirmed public identity. Do not use reserved example email addresses or fabricate contact details. Include a source coverage manifest and disclose all unresolved data.