Balance across ionmodes#278

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niekdejonge wants to merge 44 commits intofix_data_splitfrom

balance_across_ionmodes

Commits on Aug 21, 2025

Commits on Aug 22, 2025

Include Spectrum selection in InchikeyPairGenerator
niekdejonge
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Update tests to handle new InchikeyPairGenerator
niekdejonge
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Rename SpectrumPairGenerator to TrainingBatchGenerator.py
niekdejonge
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Rename SpectrumPairGenerator to TrainingBatchGenerator.py
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Make SpectrumPairGenerator a real generator
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Rename self.spectrum_pair_generator in TrainingBatchGenerator
niekdejonge
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Move create data generator to train_ms2deepscore.py
niekdejonge
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Directly return a SpectrumPairGenerator instead of list of pairs from the inchikey_pair_selection wrapper
niekdejonge
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Remove option for saving the inchikey pairs when training model
niekdejonge
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Remove create_data_generator function
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Remove cross ionmode function from train_ms2ds_model
niekdejonge
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Derive nr_of_unique inchikeys from the nr of pairs
niekdejonge
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Fix test to calculate unique number of inchikeys correctly again
niekdejonge
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Add cross ionization mode generators
niekdejonge
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Fix the order of pairs in convert_to_selected_pairs_list, so pos is always first and neg always second
niekdejonge
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Change test training wrapper function to both ionization modes
niekdejonge
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Make train ms2deepscore handle both and single ion mode model training
niekdejonge
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Commits on Aug 25, 2025

Fix bug in variable naming
niekdejonge
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