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Add bulk molecular formula searching capabilities
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Lines changed: 6 additions & 2 deletions

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corems/molecular_id/search/molecularFormulaSearch.py

Lines changed: 6 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -886,7 +886,7 @@ def __init__(self, lcms_obj, sql_db=None, first_hit=False, find_isotopologues=Tr
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self.sql_db = sql_db
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def search_spectra_against_candidates(self, mass_spectrum_list, ms_peaks_list, candidate_formulas, ion_type, ion_charge):
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"""Search the mass spectrum peaks against the candidate formulas.
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"""Search a list of mass spectra against a list of candidate formulas with a given ion type and charge.
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Parameters
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----------
@@ -899,7 +899,11 @@ def search_spectra_against_candidates(self, mass_spectrum_list, ms_peaks_list, c
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ion_type : str
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The ion type.
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ion_charge : int
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The ion charge.
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The ion charge, either 1 or -1.
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Notes
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-----
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This function is designed to be used with the bulk_run_molecular_formula_search function.
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"""
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for mass_spectrum, ms_peaks in zip(mass_spectrum_list, ms_peaks_list):
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single_ms_search = SearchMolecularFormulas(

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