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De-lint propka31.py.

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Nathan Baker
2020-05-25 14:38:20 -07:00
parent 98263516bc
commit d30705d490
1 changed files with 15 additions and 17 deletions
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32
scripts/propka31.py
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@@ -1,32 +1,30 @@
#!/usr/bin/env python #!/usr/bin/env python
"""PROPKA script.
# This is the original propka script. However, this distribute-based This is the original propka script. However, this distribute-based
# installation moved the main() function into propka.run.main and just installation moved the main() function into propka.run.main and just
# generates a script called propka31 from the setup.py installation generates a script called propka31 from the setup.py installation
# script. You should not need to use this script. script. You should not need to use this script.
#
# (Also note that there can be import problems because the script name (Also note that there can be import problems because the script name
# is the same as the module name; that's why the new script is called is the same as the module name; that's why the new script is called
# propka31.) propka31.)
"""
from propka.lib import loadOptions
from propka.molecular_container import Molecular_container
import propka.lib, propka.molecular_container
def main(): def main():
""" """Read in structure files, calculates pKa values, and prints pKa files."""
Reads in structure files, calculates pKa values, and prints pKa files
"""
# loading options, flaggs and arguments # loading options, flaggs and arguments
options = propka.lib.loadOptions() options = loadOptions([])
pdbfiles = options.filenames pdbfiles = options.filenames
for pdbfile in pdbfiles: for pdbfile in pdbfiles:
my_molecule = propka.molecular_container.Molecular_container(pdbfile, options) my_molecule = Molecular_container(pdbfile, options)
my_molecule.calculate_pka() my_molecule.calculate_pka()
my_molecule.write_pka() my_molecule.write_pka()
if __name__ == '__main__': if __name__ == '__main__':
#import cProfile
#cProfile.run('main()',sort=1)
main() main()