Mercurial > repos > recetox > matchms_formatter

annotate matchms_split.py @ 13:3dad3f53402f draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 13f4f7af12ec694a5f4ab7b3e52f46a4f67a245e
author recetox
date Sun, 19 Nov 2023 14:36:56 +0000
parents 1b09315a3f87
children 34439ffa6a60
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1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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1 import argparse
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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2 import itertools
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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3 import os
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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4 from typing import List
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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6 from matchms.exporting import save_as_msp
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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7 from matchms.importing import load_from_msp
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1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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10 def get_spectra_names(spectra: list) -> List[str]:
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11 """Read the keyword 'compound_name' from a spectra.
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1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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13 Args:
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14 spectra (list): List of individual spectra.
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16 Returns:
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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17 List[str]: List with 'compoud_name' of individual spectra.
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18 """
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19 return [x.get("compound_name") for x in spectra]
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22 def make_outdir(outdir: str):
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23 """Create destination directory.
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25 Args:
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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26 outdir (str): Path to destination directory where split spectra files are generated.
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27 """
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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28 return os.mkdir(outdir)
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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31 def write_spectra(spectra, outdir):
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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32 """Generates MSP files of individual spectra.
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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34 Args:
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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35 spectra (List[Spectrum]): Spectra to write to file
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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36 outdir (str): Path to destination directory.
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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37 """
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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38 names = get_spectra_names(spectra)
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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39 for i in range(len(spectra)):
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40 outpath = assemble_outpath(names[i], outdir)
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41 save_as_msp(spectra[i], outpath)
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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44 def assemble_outpath(name, outdir):
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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45 """Filter special chracteres from name.
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47 Args:
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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48 name (str): Name to be filetered.
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49 outdir (str): Path to destination directory.
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50 """
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51 filename = ''.join(filter(str.isalnum, name))
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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52 outfile = str(filename) + ".msp"
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53 outpath = os.path.join(outdir, outfile)
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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54 return outpath
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57 def split_round_robin(iterable, num_chunks):
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58 chunks = [list() for _ in range(num_chunks)]
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59 index = itertools.cycle(range(num_chunks))
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60 for value in iterable:
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61 chunks[next(index)].append(value)
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62 chunks = filter(lambda x: len(x) > 0, chunks)
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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63 return chunks
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66 listarg = argparse.ArgumentParser()
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67 listarg.add_argument('--filename', type=str)
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68 listarg.add_argument('--method', type=str)
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69 listarg.add_argument('--outdir', type=str)
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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70 listarg.add_argument('--parameter', type=int)
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71 args = listarg.parse_args()
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72 outdir = args.outdir
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73 filename = args.filename
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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74 method = args.method
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75 parameter = args.parameter
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76
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77
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78 if __name__ == "__main__":
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79 spectra = load_from_msp(filename, metadata_harmonization=True)
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80 make_outdir(outdir)
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81
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82 if method == "one-per-file":
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83 write_spectra(list(spectra), outdir)
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84 else:
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85 if method == "chunk-size":
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86 chunks = iter(lambda: list(itertools.islice(spectra, parameter)), [])
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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87 elif method == "num-chunks":
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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88 chunks = split_round_robin(spectra, parameter)
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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89 for i, x in enumerate(chunks):
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90 save_as_msp(x, os.path.join(outdir, f"chunk_{i}.msp"))