matchms / ms2deepscore

Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
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Improve spectrum pair selection #144

Closed florian-huber closed 11 months ago

florian-huber commented 11 months ago

Currently the spectrum pairs are selected based on

This mostly works. It drastically reduced the bias in the scores though not fully (for many spectra there are simply no pair with a particular score in the data). The biggest concern is that it is very ineffective memory-wise (see also #127).

I think both things should be reconsidered together. This likely means we also need to provide a full routine that starts from matchms Spectrum objects (with or without fingerprints), but not yet expect a precomputed score array...

florian-huber commented 11 months ago

Will work on this in #145