24 lines
575 B
Python
Executable File
24 lines
575 B
Python
Executable File
#!/usr/bin/python3
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import string,re,sys,os,math
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import Source.lib, Source.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 = Source.lib.loadOptions()
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for pdbfile in pdbfiles:
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my_molecule = Source.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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