Updated matchms function path within cheminfo.py and its test

metatlas/tools/cheminfo.py

@@ -7,7 +7,7 @@
 import matchms
 import numpy as np
 
-from matchms.filtering.load_adducts import load_adducts_dict
+from matchms.filtering.filter_utils.load_known_adducts import load_known_adducts
 from rdkit import Chem
 
 from metatlas.interfaces.compounds import structure_cleaning as cleaning
@@ -28,7 +28,7 @@ def get_parent_mass(precursor_mz: float, adduct: str) -> float:
 @functools.lru_cache
 def get_precursor_mz(parent_mass: float, adduct: str) -> float:
     """For an input molecule with parent_mass that generates adduct, return the resutling precursor_mz"""
-    adducts = load_adducts_dict()
+    adducts = load_known_adducts()
     if adduct not in adducts:
         raise KeyError("Adduct '%s' is not supported")
     multiplier = adducts[adduct]["mass_multiplier"]
@@ -39,7 +39,7 @@ def get_precursor_mz(parent_mass: float, adduct: str) -> float:
 @functools.lru_cache
 def is_positive_mode(adduct: str) -> bool:
     """Returns True if the MS mode for an adduct is positive"""
-    adducts = load_adducts_dict()
+    adducts = load_known_adducts()
     if adduct not in adducts:
         raise KeyError("Adduct '%s' is not supported")
     return adducts[adduct]["ionmode"] == "positive"
@@ -149,7 +149,7 @@ def valid_adduct(value: str) -> bool:
     True if the value is an adduct listed supported by the matchms package
     This is not a comprehensive list, so it will return False for some uncommon adducts
     """
-    adducts = load_adducts_dict()
+    adducts = load_known_adducts()
     return value in adducts
 
 

tests/unit/test_cheminfo.py

@@ -1,6 +1,6 @@
 # pylint: disable=missing-function-docstring, missing-module-docstring, line-too-long
 
-from matchms.filtering.load_adducts import load_adducts_dict
+from matchms.filtering.filter_utils.load_known_adducts import load_known_adducts
 from rdkit import Chem
 
 from metatlas.tools import cheminfo
@@ -11,7 +11,7 @@
 
 
 def test_get_parent_mass01():
-    adducts = load_adducts_dict()
+    adducts = load_known_adducts()
     original_parent = 100
     for name in adducts:
         pre = cheminfo.get_precursor_mz(original_parent, name)