Mercurial > repos > recetox > matchms_split

comparison matchms_split.py @ 24:7676700d7c4f draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
author recetox
date Thu, 14 Aug 2025 12:36:55 +0000
parents 114617e6ad33
children
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23:6864944b00fd 24:7676700d7c4f
1 import argparse 1 import argparse
2 import itertools 2 import itertools
3 import os 3 import os
4 4
5 import matchms 5 from matchms import Metadata
6 from matchms.exporting import save_as_msp 6 from matchms.exporting import save_as_msp
7 from matchms.importing import load_from_msp 7 from matchms.importing import load_from_msp
8 8
9 9 Metadata.set_key_replacements({})
10 matchms.Metadata.set_key_replacements({})
11 10
12 11
13 def make_outdir(outdir: str): 12 def make_outdir(outdir: str):
14 """Create destination directory. 13 """Create destination directory.
15 14
41 40
42 listarg = argparse.ArgumentParser() 41 listarg = argparse.ArgumentParser()
43 listarg.add_argument('--filename', type=str) 42 listarg.add_argument('--filename', type=str)
44 listarg.add_argument('--method', type=str) 43 listarg.add_argument('--method', type=str)
45 listarg.add_argument('--outdir', type=str) 44 listarg.add_argument('--outdir', type=str)
46 listarg.add_argument('--parameter', type=int) 45 listarg.add_argument('--parameter', type=int, required=False)
47 args = listarg.parse_args() 46 args = listarg.parse_args()
48 outdir = args.outdir 47 outdir = args.outdir
49 filename = args.filename 48 filename = args.filename
50 method = args.method 49 method = args.method
51 parameter = args.parameter 50 parameter = args.parameter