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matchms / ms2deepscore

Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
Apache License 2.0
48 stars 22 forks source link

Change exception to warning when wrong ionmode #217

Open niekdejonge opened 1 month ago

niekdejonge commented 1 month ago

Quite some machines export incorrect charges for instance 1 in negative ionmode. This results in MS2Deepscore not running, since it will result in ionmode = positive.

Alternative could be asking for user input requiring to confirm that you really want to run mismatching ionmodes