diff --git a/scripts/propka31.py b/scripts/propka31.py index 3b8c81e..d3459c8 100755 --- a/scripts/propka31.py +++ b/scripts/propka31.py @@ -1,32 +1,30 @@ #!/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.) +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 -import propka.lib, propka.molecular_container def main(): - """ - Reads in structure files, calculates pKa values, and prints pKa files - """ + """Read in structure files, calculates pKa values, and prints pKa files.""" # loading options, flaggs and arguments - options = propka.lib.loadOptions() + options = loadOptions([]) pdbfiles = options.filenames 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.write_pka() if __name__ == '__main__': - #import cProfile - #cProfile.run('main()',sort=1) main() -