Merge pull request #252 from iomega/Fix_empty_class_annotation_bug

Fix empty class annotation bug
iomega · Aug 9, 2024 · 7f5fd8f · 7f5fd8f
2 parents fe1ac2b + 64824e7
commit 7f5fd8f
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diff --git a/ms2query/create_new_library/add_classifire_classifications.py b/ms2query/create_new_library/add_classifire_classifications.py
@@ -115,7 +115,7 @@ def select_compound_classes(spectra):
                 break
         if cf_classes is None:
             print(f"no classyfire annotation was found for inchikey {inchikey14}")
-            inchikey_results_list[i].append([inchikey14, "", "", "", "", ""])
+            inchikey_results_list[i] += ["", "", "", "", ""]
 
     #     select NPC classes
         npc_results = None

diff --git a/tests/test_add_classifier_annotations.py b/tests/test_add_classifier_annotations.py
@@ -23,3 +23,10 @@ def test_add_classifier_annotation(spectra):
     result = select_compound_classes(spectra)
     assert sorted(result) == [['WRIPSIKIDAUKBP', 'Organic compounds', 'Phenylpropanoids and polyketides', 'Macrolactams', '', 'Macrolactams', '', '', 'Alkaloids', 'False'],
                               ['WXDBUBIFYCCNLE', 'Organic compounds', 'Organoheterocyclic compounds', 'Oxepanes', '', 'Oxepanes', 'Lipopeptides', 'Oligopeptides', 'Amino acids and Peptides', 'False']]
+
+
+def test_add_classifier_annotation_unknown_inchikey(spectra):
+    """This tests that when no compound class annotation is found, that it is correctly filled with empty strings"""
+    spectra[1].set("inchikey", "AAAAAAAAAAAAAA")
+    result = select_compound_classes(spectra)
+    assert len(result[0]) == len(result[1])