Mercurial > repos > recetox > msmetaenhancer
view msmetaenhancer_wrapper.py @ 0:053ce79ed564 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
author | recetox |
---|---|
date | Tue, 11 Jan 2022 15:12:26 +0000 |
parents | |
children | 4ae5b466a805 |
line wrap: on
line source
import argparse import asyncio import sys 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.") args = parser.parse_args() app = Application() # import .msp file app.load_spectra(args.input_file, file_format='msp') # curate given metadata app.curate_spectra() # specify requested services and jobs services = ['PubChem', 'CTS', 'CIR', 'NLM'] 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:])