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out = options.outfile
chromat_in = options.infile
traml_in = options.traml_in
pp = pyopenms.MRMTransitionGroupPicker()
pp_params = pp.getDefaults();
pp_params.setValue("PeakPickerMRM:remove_overlapping_peaks", options.remove_overlapping_peaks, '')
pp_params.setValue("PeakPickerMRM:method", options.method, '')
pp.setParameters(pp_params);
chromatograms = pyopenms.MSExperiment()
fh = pyopenms.FileHandler()
fh.loadExperiment(chromat_in, chromatograms)
targeted = pyopenms.TargetedExperiment();
tramlfile = pyopenms.TraMLFile();
tramlfile.load(traml_in, targeted);
output = algorithm(chromatograms, targeted, pp)
pyopenms.FeatureXMLFile().store(out, output);
except ImportError as e:
print("\nError!")
print("Could not import pyOpenMS while trying to load a TraML file - please make sure pyOpenMS is installed.")
print("pyOpenMS is available from https://pypi.python.org/pypi/pyopenms")
print()
raise e
assert len(aligned_pg_files) == 1, "There should only be one file in simple mode"
f = aligned_pg_files[0]
# Produce simple mapping between runs and files (assume each file is one run)
for i,raw in enumerate(rawdata_files):
mapping[str(i)] = [ raw ]
targexp = pyopenms.TargetedExperiment()
pyopenms.TraMLFile().load(f, targexp)
for peptide_precursor in targexp.getPeptides():
# Fill the protein mapping
protein_id = peptide_precursor.protein_refs
if len(protein_id) > 0:
protein_id = protein_id[0] # take the first one ...
tmp = protein_mapping.get(protein_id, [])
if peptide_precursor.sequence not in tmp:
tmp.append(peptide_precursor.sequence)
protein_mapping[protein_id] = tmp
# Fill the sequence mapping
tmp = sequences_mapping.get(peptide_precursor.sequence, [])
if peptide_precursor.id not in tmp:
out = options.outfile
chromat_in = options.infile
traml_in = options.traml_in
# precursor_tolerance = 0.05
# product_tolerance = 0.05
# out = "/tmp/out.mzML"
# chromat_in = "../source/TEST/TOPP/MRMMapping_input.chrom.mzML"
# traml_in = "../source/TEST/TOPP/MRMMapping_input.TraML"
ff = pyopenms.MRMFeatureFinderScoring()
chromatogram_map = pyopenms.MSExperiment()
fh = pyopenms.FileHandler()
fh.loadExperiment(chromat_in, chromatogram_map)
targeted = pyopenms.TargetedExperiment();
tramlfile = pyopenms.TraMLFile();
tramlfile.load(traml_in, targeted);
output = algorithm(chromatogram_map, targeted, precursor_tolerance, product_tolerance)
pyopenms.MzMLFile().store(out, output);
out = options.outfile
chromat_in = options.infile
traml_in = options.traml_in
# precursor_tolerance = 0.05
# product_tolerance = 0.05
# out = "/tmp/out.mzML"
# chromat_in = "../source/TEST/TOPP/MRMMapping_input.chrom.mzML"
# traml_in = "../source/TEST/TOPP/MRMMapping_input.TraML"
ff = pyopenms.MRMFeatureFinderScoring()
chromatogram_map = pyopenms.MSExperiment()
fh = pyopenms.FileHandler()
fh.loadExperiment(chromat_in, chromatogram_map)
targeted = pyopenms.TargetedExperiment();
tramlfile = pyopenms.TraMLFile();
tramlfile.load(traml_in, targeted);
output = algorithm(chromatogram_map, targeted, precursor_tolerance, product_tolerance)
pyopenms.MzMLFile().store(out, output);
def main(options):
# load TraML file
targeted = pyopenms.TargetedExperiment();
pyopenms.TraMLFile().load(options.traml_in, targeted);
# Create empty files as input and finally as output
empty_swath = pyopenms.MSExperiment()
trafo = pyopenms.TransformationDescription()
output = pyopenms.MSExperiment();
# load input
for infile in options.infiles:
exp = pyopenms.MSExperiment()
pyopenms.FileHandler().loadExperiment(infile, exp)
transition_exp_used = pyopenms.TargetedExperiment();
do_continue = True
if options.is_swath:
do_continue = pyopenms.OpenSwathHelper().checkSwathMapAndSelectTransitions(exp, targeted, transition_exp_used, options.min_upper_edge_dist)