7a25ec6598
Changed script name to propka3 based on https://github.com/jensengroup/propka-3.1/pull/61#discussion_r442326049 Updated additional information in setup.py
37 lines
1.2 KiB
Python
Executable File
37 lines
1.2 KiB
Python
Executable File
#!/usr/bin/env python
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"""PROPKA script.
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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 `propka3` from the setup.py installation
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script. You should not need to use this script.
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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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`propka3`.)
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"""
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from propka.lib import loadOptions
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from propka.input import read_parameter_file, read_molecule_file
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from propka.parameters import Parameters
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from propka.molecular_container import MolecularContainer
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def main():
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"""Read in structure files, calculates pKa values, and prints pKa files."""
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# loading options, flaggs and arguments
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options = loadOptions([])
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pdbfiles = options.filenames
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parameters = read_parameter_file(options.parameters, Parameters())
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for pdbfile in pdbfiles:
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my_molecule = MolecularContainer(parameters, options)
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my_molecule = read_molecule_file(pdbfile, my_molecule)
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my_molecule.calculate_pka()
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my_molecule.write_pka()
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if options.generate_propka_input:
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my_molecule.write_propka()
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if __name__ == '__main__':
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main()
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