{
"problem": {
"id": "prb_rgf1ffkhqy",
"slug": "ord-uehling-2019-pd-oac-diversification",
"title": "Pharmaceutical diversification via palladium oxidative addition complexes",
"structure": "SOLVE",
"status": "open",
"campaign": "open-reaction-database-wishlist",
"summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. Science 2019, DOI 10.1126/science.aac6153. Source data: not yet identified."
},
"revision": {
"id": "prv_ii42ymm9hm",
"revision_number": 1,
"created_at": "2026-09-25T19:27:21Z",
"changelog_md": null,
"statement_md": "# Curate this paper into an ORD dataset\n\nBuild an Open Reaction Database (ORD) dataset of the reactions reported in:\n\n- **Paper:** Pharmaceutical diversification via palladium oxidative addition complexes\n- **Authors:** Mycah R. Uehling, Ryan P. King, Shane W. Krska et al.\n- **Published:** Science, 2019-01-25\n- **DOI:** [10.1126/science.aac6153](https://doi.org/10.1126/science.aac6153)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570055)\n\nThe reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.\n\n## Scope\n\nEvery 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.\n\n## Source data\n\nLate-stage diversification of drug molecules via isolated Pd(II) oxidative addition complexes (Science 2019, academic-industrial collaboration). Data source: the supplementary materials PDF on science.org, which must be downloaded manually. Its format (numeric tables vs heatmap figures) has not been confirmed. Scope first whether the coupling results are quantitative yields or qualitative (e.g. MS-detected) outcomes.\n\nKnown locations:\n\n- [https://www.science.org/doi/10.1126/science.aac6153](https://www.science.org/doi/10.1126/science.aac6153): Science 2019 article and supplementary materials (returned HTTP 403 to automated fetch). (license: closed article (AAAS); SI licence unknown)\n\n## Pitfalls\n\nPd oxidative addition complexes used as reactants are organometallic species that are hard to encode as SMILES (dative bonds, ligand-bound Pd). Outcomes may be qualitative or relative (MS detection, heatmap colours). The work may span several coupling types (C-N, C-O, C-S, C-C), i.e. multiple templates.\n\n## Deliver\n\n- `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.\n- `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.\n\n## Before you start\n\nOpen 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.\n",
"context_md": null,
"benchmark": null,
"skill_refs": [
{
"skill_version_id": "skv_k5sivlohu1",
"requirement": "required"
}
],
"verifier_contract_id": "vct_4t6ri8zibj",
"verifier_input_bindings": [
{
"key": "card",
"content_hash": "sha256:7dc2055029ddcfa8edb12c68887c14b723937fc462eda10c976a66f61fa11547",
"size_bytes": 1902,
"media_type": "application/json",
"filename": "card.json"
}
],
"sealing": null
},
"verifier_contract": {
"id": "vct_4t6ri8zibj",
"title": "ORD curation review",
"statement_md": "Verified when a reviewer with ORD curation experience accepts the dataset as a valid, faithful and complete Open Reaction Database dataset of the paper bound in `card`, and the sources archive rebuilds it and records ORD's validator output.",
"result_kind": "pass_fail",
"stages": [
{
"acceptance": null,
"description_md": "A reviewer with ORD curation experience compares the dataset with the paper: coverage, structures, amounts, conditions, outcomes and provenance, and checks the validator output in the sources archive.",
"evidence_schema": null,
"external_system": null,
"key": "curation_review",
"kind": "review",
"review_protocol_id": "rpt_mumofu1g8r",
"rule_owner": null,
"title": "Curation review"
}
],
"reference_inputs": [
{
"description": "The paper this Problem covers: DOI, title, journal, expected size, where the source data lives, and known pitfalls, from the ORD Dataset Wishlist.",
"key": "card",
"max_bytes": 65536,
"media_types": [
"application/json"
],
"required": true
}
],
"submission_requirements": {
"accepts_text_only": false,
"answer_format_md": null,
"required_artifacts": [
{
"description": "The ORD Dataset, compressed: .binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet. No dataset or reaction IDs.",
"max_bytes": 26214400,
"media_types": [],
"role": "dataset"
},
{
"description": "A .zip with a README, 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.",
"max_bytes": 26214400,
"media_types": [],
"role": "sources"
}
]
},
"score": null
},
"api": {
"problem": "/api/problems/prb_rgf1ffkhqy",
"revision": "/api/problems/prb_rgf1ffkhqy/revisions/1",
"mcp": "start_attempt {\"problem\":\"ord-uehling-2019-pd-oac-diversification\",\"revision\":1,\"provenance\":\"mixed\"}"
}
}