From f7f84758cd5d281bf5b40cd27312259cfbee4a83 Mon Sep 17 00:00:00 2001 From: niekdejonge Date: Thu, 2 Nov 2023 11:15:02 +0100 Subject: [PATCH] Remove require parent mass match smiles until bug is fixed in matchms --- library_spectra_validation/validation_pipeline.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/library_spectra_validation/validation_pipeline.py b/library_spectra_validation/validation_pipeline.py index 5cb21df..6cc327c 100644 --- a/library_spectra_validation/validation_pipeline.py +++ b/library_spectra_validation/validation_pipeline.py @@ -80,7 +80,7 @@ def __init__(self): "require_precursor_mz": ["precursor_mz"], "require_valid_annotation": ["smiles", "inchi", "inchikey"], "require_correct_ionmode": ["ionmode", "adduct", "charge"], - "require_parent_mass_match_smiles": ["smiles", "parent_mass"] + # "require_parent_mass_match_smiles": ["smiles", "parent_mass"] } # todo require adduct, precursor mz and parent mass match. # todo add all the checks for formatting. That everything is filled and of the expected format. @@ -88,9 +88,9 @@ def __init__(self): additional_filters=("require_precursor_mz", "require_valid_annotation", ("require_correct_ionmode", {"ion_mode_to_keep": "both"}), - ("require_parent_mass_match_smiles", {'mass_tolerance': 0.1}), + # ("require_parent_mass_match_smiles", {'mass_tolerance': 0.1}), )) - + # todo add require parent mass match smiles after matchms release. def process_spectrum(self, spectrum, processing_report=None): raise AttributeError("process spectrum is not a valid method of SpectrumValidator")