Refactor spectrum set#4

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niekdejonge wants to merge 151 commits intomainfrom

refactor_spectrum_set

Commits on Dec 8, 2025

Use ms2deepscore 2.6.0
niekdejonge
committed

Commits on Dec 9, 2025

Do correct subsetting of inchikey sets
niekdejonge
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Commits on Dec 10, 2025

Add method for predicting using top 10 closest library spectra.
niekdejonge
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Added extra inchikey smiles examples
niekdejonge
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Add test_get_inchikey_and_tanimoto_scores_from_top_k
niekdejonge
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Move top_k_selection outside average computation for easier testing
niekdejonge
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Add test_get_average_predictions_for_closely_related_metabolites
niekdejonge
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Split select_inchikeys_with_highest_ms2deepscores to make more modular and to select top k highest ms2deepscores
niekdejonge
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Add test_select_inchikeys_with_highest_ms2deepscore
niekdejonge
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Added nr_of_inchikeys_with_highest_ms2deepscore_to_select as parameter
niekdejonge
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Added basic tests for predict using closest tanimoto score (checking correct types of output)
niekdejonge
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Commits on Dec 18, 2025

Commits on Dec 23, 2025

Commits on Jan 28, 2026

backup because of laptop crash
niekdejonge
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Commits on Jan 29, 2026

Commits on Feb 9, 2026

Commits on Feb 10, 2026

Remove progress bar setting
niekdejonge
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Commits on Feb 27, 2026

Commits on Mar 2, 2026

ruff
niekdejonge
committed

Commits on Mar 19, 2026