diff --git a/metatlas/tools/cheminfo.py b/metatlas/tools/cheminfo.py index 146b9c8a..a6e4f936 100644 --- a/metatlas/tools/cheminfo.py +++ b/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 diff --git a/tests/unit/test_cheminfo.py b/tests/unit/test_cheminfo.py index 72e8a5b1..6abd9b5a 100644 --- a/tests/unit/test_cheminfo.py +++ b/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)