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Update to testing version 3.9 - 3.11 #243

Merged
merged 30 commits into from
Jul 2, 2024
Merged

Update to testing version 3.9 - 3.11 #243

merged 30 commits into from
Jul 2, 2024

Commits on Jun 24, 2024

  1. Update to testing version 3.9 - 3.11

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  2. Don't check 3.11 for now

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  3. Update to setup python to v5

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  4. Rollback change

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  5. Updte to setup python v5

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  6. Update to ms2deepscore 1.0.0 (to remove M1 chip compatibility)

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  7. Replace train_ms2deepscore_wrapper with train_ms2ds_model and use MS2… 

    …DeespcoreSettings
    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  8. Upgrade to ms2deepscore 2.0

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  9. Replace ms2deepscore model with pytorch model

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  10. Update ms2library to use new ms2deepscore methods

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  11. use compute embedding array in library_files_creator.py

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  12. Update to use ms2deepscore_model.pt

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  13. Update test train_model to use settingsms2deepscore

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  14. Replace siamesemodel with SiameseSpectralModel

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  15. Add check minimum len of 0 in calculate_tanimoto_scores.py

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  16. Use dummy spectra in test_train-all_models and optimize ms2deepscore … 

    …settings for running fast
    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  17. Use compute_embedding_array in collect_test_data_results.py

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  18. Remove unused imports

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  19. Remove all checks of correct results

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  20. prospector

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  21. prospector

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  22. Update yml file

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  23. rewmove wrong isort

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  24. rewmove wrong isort

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  25. update python version in environment.yml

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  26. undo isort

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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  27. Update environment.yml

    @niekdejonge
    niekdejonge committed Jun 24, 2024
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Commits on Jun 25, 2024

  1. Update python version in environment check

    @niekdejonge
    niekdejonge committed Jun 25, 2024
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  2. Update changelog

    @niekdejonge
    niekdejonge committed Jun 25, 2024
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Commits on Jul 2, 2024

  1. Update zenodo version and ms2deepscore model type.

    @niekdejonge
    niekdejonge committed Jul 2, 2024
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