adjust tests

Author: florian-huber

tests/test_library_io.py

@@ -8,7 +8,7 @@
 
 
 TEST_COMP_ID = "ZBSGKPYXQINNGF"   # expected InChIKey14 present in the test data
-EXPECTED_METADATA_SHAPE = (5, 11)
+EXPECTED_METADATA_SHAPE = (5, 12)
 EXPECTED_METADATA_FIELDS = [
     "precursor_mz", "ionmode", "smiles", "inchikey", "inchi", "name",
     "charge", "instrument_type", "adduct", "collision_energy",

tests/test_ms2query_library.py

@@ -9,7 +9,7 @@
 
 
 TEST_COMP_ID = "ZBSGKPYXQINNGF"   # known from your snippet
-EXPECTED_METADATA_SHAPE = (5, 11)
+EXPECTED_METADATA_SHAPE = (5, 12)
 EXPECTED_METADATA_FIELDS = [
     "precursor_mz", "ionmode", "smiles", "inchikey", "inchi", "name",
     "charge", "instrument_type", "adduct", "collision_energy",