df9cbc04ec
* renamed scripts/propka.py to propka31.py so that it can be run without import issues * ran the tests and no difference to the fixtures was detected
32 lines
962 B
Python
Executable File
32 lines
962 B
Python
Executable File
#!/usr/bin/env python
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# This is the original propka script. However, this distribute-based
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# installation moved the main() function into propka.run.main and just
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# generates a script called propka31 from the setup.py installation
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# script. You should not need to use this script.
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#
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# (Also note that there can be import problems because the script name
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# is the same as the module name; that's why the new script is called
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# propka31.)
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import propka.lib, propka.molecular_container
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def main():
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"""
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Reads in structure files, calculates pKa values, and prints pKa files
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"""
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# loading options, flaggs and arguments
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options, pdbfiles = propka.lib.loadOptions()
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for pdbfile in pdbfiles:
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my_molecule = propka.molecular_container.Molecular_container(pdbfile, options)
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my_molecule.calculate_pka()
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my_molecule.write_pka()
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if __name__ == '__main__':
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#import cProfile
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#cProfile.run('main()',sort=1)
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main()
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