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Export compounds scored on ms1 level (SCORE_MS1) #75
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Travis failed with: |
Looks great, thank you! |
Hmm, it seems I was a bit too quick with merging. There still seems to be an incompatibility with the regression tests. Could you please check? |
Edit: I will take a look and get back to you. |
@grosenberger I think it has nothing to do with this PR Python 3.7.4, pyprophet, version 2.1.4
I get the following error when running the command:
Did not work as well with hyperopt==0.2.3. |
Yes, that's correct, I'll try to fix it. Thank you! |
Thanks! Let me know if I can test something along the way. |
ADD: MS1 to export_compound (either ms1 or ms1ms2, ms2)
ADD: New test with data for ms1, ms1ms2, ms2 scoring (test uses ms1 or ms2)
RM: Additional plot for compounds (was never used and standard plotting works as expected)
@grosenberger Please let me know what you think and if you would like to incorporate it in a different way.
PS: I guess in the future usually ms1ms2 scoring (SCORE_MS2) is used for compounds, but If people would like to test how their decoy model performs. I think it is really helpful to have MS1 "only" scoring (SCORE_MS1) available as export and plotting as well.