b928c18bab
* 'python setup.py install' will install
- a package 'propka' (which contains everything that 'Source' contained
in the original distribution)
- an executable script 'propka31' (which is identical to the original
'propka.py' script but it is automatically generated via the setuptools
mechanism; it uses propka.run.main().
* 'pip install' will also work
* the README.md file was changed to reflect the alterations
* metadata in the setup.py file was added
NOTE: The licence is still unclear!
32 lines
962 B
Python
Executable File
32 lines
962 B
Python
Executable File
#!/usr/bin/env python
|
|
|
|
# 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.)
|
|
|
|
import propka.lib, propka.molecular_container
|
|
|
|
def main():
|
|
"""
|
|
Reads in structure files, calculates pKa values, and prints pKa files
|
|
"""
|
|
# loading options, flaggs and arguments
|
|
options, pdbfiles = propka.lib.loadOptions()
|
|
|
|
for pdbfile in pdbfiles:
|
|
my_molecule = propka.molecular_container.Molecular_container(pdbfile, options)
|
|
my_molecule.calculate_pka()
|
|
my_molecule.write_pka()
|
|
|
|
|
|
if __name__ == '__main__':
|
|
#import cProfile
|
|
#cProfile.run('main()',sort=1)
|
|
main()
|
|
|