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Participants

Goals

  • User questions/issues, new submissions

  • Infrastructure needs / advances

Discussion topics

Item

Presenter

Notes

User issues

Hyesu

  • Problems loading existing dataset to combine with new molecules

    • when I tried to load dataset.json.bz2, get validation error that all dataset entries are missing fixed hydrogen inchi

    • JH: recently added inchikey validation, but it means old datasets don’t have it

      • TG: could use older version?

      • [conclusion] Hyesu needs atom map functionality, and so not possible to use old dataset.json directly

  • HJ: is it expected to have tautomers enumerated in optimization datasets, or can we skip them?




Action items

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