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various updates - #32

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sfluegel05 merged 15 commits into
mainfrom
feature/update
Sep 1, 2026
Merged

various updates#32
sfluegel05 merged 15 commits into
mainfrom
feature/update

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@sfluegel05

@sfluegel05 sfluegel05 commented Aug 18, 2026

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Various updates for the new ensemble version. This includes

Todo

  • The API changed. Check with users if this breaks anything

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We decided not to include statistics about predicted molecules - while we would only store the number of predictions in an aggregated form, user concerns for privacy are more important

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sfluegel05 commented Aug 31, 2026

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more todos for alignment with python-chebifier

  • replace .json config with .yml config (from python-chebifier) for consistency (mostly - the description texts stay
  • check if the file download uses the same format as python-chebifier
  • replace custom WMV-F1 extension with python-chebifier version of model weights

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more todos for alignment with python-chebifier

* [x]  replace .json config with .yml config (from python-chebifier) for consistency (mostly - the description texts stay

* [x]  check if the file download uses the same format as python-chebifier

* [x]  replace custom WMV-F1 extension with python-chebifier version of model weights

These todos are now cleared. I also tried to move as much logic as possible to python-chebifier, in particular the caching of the prediction smoother and the chebi graph.

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