Mercurial > repos > recetox > msmetaenhancer
view msmetaenhancer_wrapper.py @ 2:8338640d8676 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit fc4fc95ed79d03b2f8d075d0df27d75eb93c58ea"
author | recetox |
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date | Mon, 25 Apr 2022 06:29:43 +0000 |
parents | ce612a11b455 |
children | f387ebd6b734 |
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import argparse import asyncio import sys from matchms import set_matchms_logger_level from MSMetaEnhancer import Application def main(argv): parser = argparse.ArgumentParser(description="Annotate MSP file.") parser.add_argument("--input_file", type=str, help="Path to query spectra file in MSP format.") parser.add_argument("--output_file", type=str, help="Path to output spectra file.") parser.add_argument("--jobs", type=str, help="Sequence of conversion jobs to be used.") parser.add_argument("--log_file", type=str, help="Path to log with details of the annotation process.") args = parser.parse_args() app = Application(log_file=args.log_file) # set matchms logging level to avoid extensive messages in stdout while reading file set_matchms_logger_level("ERROR") # import .msp file app.load_spectra(args.input_file, file_format='msp') # set matchms logging level back to warning set_matchms_logger_level("WARNING") # curate given metadata app.curate_spectra() # specify requested services and jobs services = ['PubChem', 'CTS', 'CIR', 'NLM', 'RDKit', 'IDSM', 'BridgeDB'] if len(args.jobs) != 0: jobs = [] for job in args.jobs.split(","): if len(job) != 0: jobs.append(job.split()) asyncio.run(app.annotate_spectra(services, jobs)) else: # execute without jobs parameter to run all possible jobs asyncio.run(app.annotate_spectra(services)) # export .msp file app.save_spectra(args.output_file, file_format="msp") return 0 if __name__ == "__main__": main(argv=sys.argv[1:])