31 lines
937 B
Python
Executable File
31 lines
937 B
Python
Executable File
#!/usr/bin/env python
|
|
"""PROPKA script.
|
|
|
|
This is the original propka script. However, this distribute-based
|
|
installation moved the main() function into propka.run.main and just
|
|
generates a script called propka31 from the setup.py installation
|
|
script. You should not need to use this script.
|
|
|
|
(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
|
|
propka31.)
|
|
"""
|
|
from propka.lib import loadOptions
|
|
from propka.molecular_container import Molecular_container
|
|
|
|
|
|
def main():
|
|
"""Read in structure files, calculates pKa values, and prints pKa files."""
|
|
# loading options, flaggs and arguments
|
|
options = loadOptions([])
|
|
pdbfiles = options.filenames
|
|
|
|
for pdbfile in pdbfiles:
|
|
my_molecule = Molecular_container(pdbfile, options)
|
|
my_molecule.calculate_pka()
|
|
my_molecule.write_pka()
|
|
|
|
|
|
if __name__ == '__main__':
|
|
main()
|