Mercurial > repos > bgruening > openbabel_remove_protonation_state
comparison ob_filter.py @ 12:bf4e668b6690 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:41:46 -0400 |
| parents | 5dc2a6cd6da1 |
| children | b578d0c101cd |
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| 11:5dc2a6cd6da1 | 12:bf4e668b6690 |
|---|---|
| 8 """ | 8 """ |
| 9 import sys, os | 9 import sys, os |
| 10 import argparse | 10 import argparse |
| 11 import cheminfolib | 11 import cheminfolib |
| 12 import json | 12 import json |
| 13 import pybel | |
| 14 import shlex, subprocess | 13 import shlex, subprocess |
| 15 | 14 |
| 15 from openbabel import pybel | |
| 16 cheminfolib.pybel_stop_logging() | 16 cheminfolib.pybel_stop_logging() |
| 17 | 17 |
| 18 def parse_command_line(): | 18 def parse_command_line(): |
| 19 parser = argparse.ArgumentParser() | 19 parser = argparse.ArgumentParser() |
| 20 parser.add_argument('-i', '--input', help='Input file name') | 20 parser.add_argument('-i', '--input', help='Input file name') |