Mercurial > repos > bgruening > openbabel_obgrep

annotate multi_obgrep.py @ 11:78640d0127ce draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:36:19 -0400
parents b0311f002a5f
children 2912ebf12ef2
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1 #!/usr/bin/env python
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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2 """
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3 Input: Molecules in SDF, SMILES ...
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4 Output: Molecule file filtered with obgrep.
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5 Copyright 2013, Bjoern Gruening and Xavier Lucas
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6 """
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7 import sys, os
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8 import argparse
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9 import multiprocessing
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10 import tempfile
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11 import subprocess
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12 import shutil
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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13 import shlex
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14
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78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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15 from openbabel import openbabel, pybel
78640d0127ce "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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16 openbabel.obErrorLog.StopLogging()
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17 def parse_command_line():
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18 parser = argparse.ArgumentParser()
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19 parser.add_argument('-i', '--infile', required=True, help='Molecule file.')
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20 parser.add_argument('-q', '--query', required=True, help='Query file, containing different SMARTS in each line.')
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21 parser.add_argument('-o', '--outfile', required=True, help='Path to the output file.')
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22 parser.add_argument("--iformat", help="Input format, like smi, sdf, inchi")
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23 parser.add_argument("--n-times", dest="n_times", type=int,
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24 default=0, help="Print a molecule only if the pattern occurs # times inside the molecule.")
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25 parser.add_argument('-p', '--processors', type=int, default=multiprocessing.cpu_count())
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26 parser.add_argument("--invert-matches", dest="invert_matches", action="store_true",
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27 default=False, help="Invert the matching, print non-matching molecules.")
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28 parser.add_argument("--only-name", dest="only_name", action="store_true",
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29 default=False, help="Only print the name of the molecules.")
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30 parser.add_argument("--full-match", dest="full_match", action="store_true",
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31 default=False, help="Full match, print matching-molecules only when the number of heavy atoms is also equal to the number of atoms in the SMARTS pattern.")
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32 parser.add_argument("--number-of-matches", dest="number_of_matches", action="store_true",
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33 default=False, help="Print the number of matches.")
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34 return parser.parse_args()
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35
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36 results = list()
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37 def mp_callback(res):
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38 results.append(res)
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39
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40 def mp_helper( query, args ):
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41 """
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42 Helper function for multiprocessing.
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43 That function is a wrapper around obgrep.
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44 """
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45
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46 cmd_list = []
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47 if args.invert_matches:
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48 cmd_list.append('-v')
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49 if args.only_name:
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50 cmd_list.append('-n')
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51 if args.full_match:
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52 cmd_list.append('-f')
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53 if args.number_of_matches:
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54 cmd_list.append('-c')
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55 if args.n_times:
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56 cmd_list.append('-t %s' % str(args.n_times))
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57
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58 tmp = tempfile.NamedTemporaryFile(delete=False)
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59 cmd = 'obgrep %s "%s" %s' % (' '.join(cmd_list), query, args.infile)
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60 child = subprocess.Popen(shlex.split(cmd),
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61 stdout=open(tmp.name, 'w+'), stderr=subprocess.PIPE)
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62
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63 stdout, stderr = child.communicate()
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64 return (tmp.name, query)
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67 def obgrep( args ):
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68
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69 temp_file = tempfile.NamedTemporaryFile()
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70 temp_link = "%s.%s" % (temp_file.name, args.iformat)
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71 temp_file.close()
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72 os.symlink(args.infile, temp_link)
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73 args.infile = temp_link
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74
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75 pool = multiprocessing.Pool( args.processors )
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76 for query in open( args.query ):
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77 pool.apply_async(mp_helper, args=(query.strip(), args), callback=mp_callback)
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78 #mp_callback( mp_helper(query.strip(), args) )
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79 pool.close()
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80 pool.join()
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81
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82 out_handle = open( args.outfile, 'wb' )
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83 for result_file, query in results:
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84 res_handle = open(result_file,'rb')
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85 shutil.copyfileobj( res_handle, out_handle )
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86 res_handle.close()
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87 os.remove( result_file )
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88 out_handle.close()
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89
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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90 os.remove( temp_link )
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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91
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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92 def __main__():
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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93 """
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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94 Multiprocessing obgrep search.
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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95 """
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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96 args = parse_command_line()
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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97 obgrep( args )
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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98
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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99 if __name__ == "__main__" :
b0311f002a5f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
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100 __main__()