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Raise a value error if there are too little training spectra. #217

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Raise a value error if there are too little training spectra. #217

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6 changes: 5 additions & 1 deletion ms2query/create_new_library/split_data_for_training.py
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Original file line number Diff line number Diff line change
Expand Up @@ -71,7 +71,11 @@ def split_spectra_on_inchikeys(spectra, validation_fraction):
random.shuffle(unique_inchikeys)
nr_of_inchikeys = len(unique_inchikeys)//validation_fraction
validation_inchikeys = unique_inchikeys[-nr_of_inchikeys:]

if len(validation_inchikeys) == 0:
raise ValueError(f"Too little spectra are used for training. "
f"{len(spectra)} spectra are provided, with {len(unique_inchikeys)} unique inchikeys. "
f"The minimum number of unique_inchikeys needed is {validation_fraction}, "
f"since there won't be any validation spectra selected otherwise")
# Select spectra belonging to the selected inchikeys
validation_spectra, training_spectra = select_spectra_belonging_to_inchikey(spectra, validation_inchikeys)
return training_spectra, validation_spectra
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