Merge pull request #134 from wilhelm-lab/fix/mz_calc_with_n_term_mod

fixed mz calc with n_term mod
wilhelm-lab · Aug 12, 2024 · 9a8c0ae · 9a8c0ae
2 parents 1fcf236 + 12584db
commit 9a8c0ae
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diff --git a/spectrum_fundamentals/fragments.py b/spectrum_fundamentals/fragments.py
@@ -175,7 +175,7 @@ def initialize_peaks(
 
     if modification_deltas:  # there were modifictions
         sequence = internal_without_mods([sequence])[0]
-        n_term_delta = modification_deltas.get(-2, 0.0)
+        n_term_delta = modification_deltas.pop(-2, 0.0)  # directly pop it to avoid readding it later
         if n_term_delta != 0:
             n_term_mod = 2
             # add n_term mass to first aa for easy processing in the following calculation