Markush structure as reactant in ord_dataset-59f453c3a3d34a89bfd97b6b8b151908

[ctapobep]

Reactions are supposed to have actual structures, right? But there are some reactants that have wildcards. Some datasets with such structures:

• ord_dataset-59f453c3a3d34a89bfd97b6b8b151908
• ord_dataset-50f99930fc41474db226bc80774b38df
• ord_dataset-685186618e9f4e7aaa72ac40c16ef354
• ord_dataset-3bcdb559226a40d89406474c02d082d1, some examples:
  • ord-eb343aa2be7a453aa9d37e93b955eb6c: C(C(C)[*:2])[*:1]
  • ord-eb343aa2be7a453aa9d37e93b955eb6c: C(C[*:2])[*:1]
• ord_dataset-0387783899c642a8b7eb4ba379bcdf5d
• ord_dataset-03ba810b7f464a06b5d8787af2e8b64e
• ord_dataset-0b70410902ae4139bd5d334881938f69
• ord_dataset-0bf72e95d80743729fdbb8b57a4bc0c6
• ord_dataset-930bf31b476c482e8ba87824089eb600
• ord_dataset-94e21e9990034c729ea727e7d2ab0eb0
• ord_dataset-6034127657614f02860ed057b62b882e
• ord_dataset-60a3e71da3174666a50a61dcfa611a9f (ord-10b19dfe20ee476c81f9163bae57bee9)
• ord_dataset-60f3171f0342452f8814e7f294e2be8b
• ord_dataset-60f3171f0342452f8814e7f294e2be8b
• ord_dataset-5a3d853c53674888a5691dce2e398792
• ord_dataset-9cecb3a8d3b9494191b28dcefea66af2
• ord_dataset-9cd817a75dfc4fe7ad19d4232772d5ff

See this reaction for instance https://open-reaction-database.org/id/ord-1c974843383849e2b1c7b21b0f604ab4 with such a reactant:

[connorcoley]

These (the ones I spot checked) correspond to data from the USPTO-extracted CML files, which are not manually curated to the extent we expect of most new data to be going forward.

In this specific case, looking at the full USPTO entry, the wildcards seem to be a workaround in SMILES to represent poly(oxymethylene).