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 960 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.
Mantis liquid-handler HTE workflows (Bristol Myers Squibb), OPRD 2025, DOI 10.1021/acs.oprd.5c00216 (closed article). The ten 96-well plates (about 960 reactions) are tabulated in the SI PDF (op5c00216_si_001.pdf, ACS figshare) and extract cleanly with pdftotext -layout. They are Tables S2 and S3 (ketoreductase screens of 6,7-dihydrocyclopenta[b]pyridin-5-one and BMT-238442), S7 and S8 (phenol O-alkylation with hexyl mesylate), and S9 to S14 (amide couplings, including substrates c1 to c4). Tables S4 to S6 are solvent and reagent dispensing calibrations and are not reactions. Each plate uses its own reaction template, and substrate SMILES must be drawn from the scheme images. Outcomes are UPLC product/internal-standard ratios and area percent, not yields. Ketoreductases are identified only by vendor catalog codes.
Known locations:
Multiple templates in one dataset. Outcomes are Prod/IS ratios and area percent (use appropriate ORD measurement types, not YIELD). Enzymes have no structural identifiers (name or catalog code only). Replicate wells. Some substrates are internal BMS compounds drawn only in schemes.
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.