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EncyclopeDIA amodified peptides format mass shift #730

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trishorts
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@trishorts trishorts commented Sep 14, 2023

some external tools require that peptide sequence is formatted with mass shifts rather than PTM names for operation.
This PR adds a new method to peptidesWithSetModifications that yields the required output.

MICHAEL SHORTREED and others added 30 commits November 18, 2021 12:30
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codecov bot commented Sep 14, 2023

Codecov Report

Merging #730 (f48c578) into master (26e4eef) will increase coverage by 0.13%.
Report is 2 commits behind head on master.
The diff coverage is 89.65%.

Additional details and impacted files

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@@            Coverage Diff             @@
##           master     #730      +/-   ##
==========================================
+ Coverage   75.95%   76.09%   +0.13%     
==========================================
  Files         170      170              
  Lines       28801    28850      +49     
==========================================
+ Hits        21876    21953      +77     
+ Misses       6925     6897      -28     
Files Changed Coverage Δ
mzLib/MassSpectrometry/MsDataScan.cs 86.87% <ø> (ø)
mzLib/MassSpectrometry/MsDataFile.cs 94.84% <66.66%> (-3.03%) ⬇️
...roteolyticDigestion/PeptideWithSetModifications.cs 97.32% <91.42%> (+3.15%) ⬆️
mzLib/Readers/Mgf/Mgf.cs 94.81% <100.00%> (+0.31%) ⬆️

@trishorts trishorts changed the title Encyclopedia di amodified peptides format mass shift EncyclopeDIA amodified peptides format mass shift Sep 18, 2023
@Alexander-Sol Alexander-Sol merged commit a15b000 into smith-chem-wisc:master Sep 20, 2023
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4 participants