Re-packaged with setuptools for standard installation
* '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!
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propka/run.py
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propka/run.py
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# entry point for propka script
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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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