fix shuffling

matchms · Aug 14, 2023 · 30de0be · 30de0be
1 parent 93677a7
commit 30de0be
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/ms2deepscore/spectrum_pair_selection.py b/ms2deepscore/spectrum_pair_selection.py
@@ -13,7 +13,7 @@ class SelectedCompoundPairs:
 
     This is meant to be used with the results of the `compute_spectrum_pairs()` function.
     The therein selected (cherrypicked) scores are stored similar to a list-of-lists format.
-    
+
     """
     def __init__(self, coo_array, inchikeys, shuffling: bool = True):
         self._scores = []

diff --git a/tests/test_spectrum_pair_selection.py b/tests/test_spectrum_pair_selection.py
@@ -164,7 +164,7 @@ def test_SCP_initialization(dummy_data):
 def test_SCP_shuffle(dummy_data):
     data, row, col, inchikeys = dummy_data
     coo = coo_array((data, (row, col)))
-    scp = SelectedCompoundPairs(coo, inchikeys)
+    scp = SelectedCompoundPairs(coo, inchikeys, shuffling=False)
 
     original_cols = [r.copy() for r in scp._cols]
     original_scores = [s.copy() for s in scp._scores]
@@ -179,7 +179,7 @@ def test_SCP_shuffle(dummy_data):
 def test_SCP_next_pair_for_inchikey(dummy_data):
     data, row, col, inchikeys = dummy_data
     coo = coo_array((data, (row, col)))
-    scp = SelectedCompoundPairs(coo, inchikeys)
+    scp = SelectedCompoundPairs(coo, inchikeys, shuffling=False)
 
     score, inchikey2 = scp.next_pair_for_inchikey("Inchikey1")
     assert score == 0.7