24 lines
578 B
Python
Executable File
24 lines
578 B
Python
Executable File
#!/usr/bin/env python
|
|
|
|
import string,re,sys,os,math
|
|
import Source.lib, Source.molecular_container
|
|
|
|
def main():
|
|
"""
|
|
Reads in structure files, calculates pKa values, and prints pKa files
|
|
"""
|
|
# loading options, flaggs and arguments
|
|
options, pdbfiles = Source.lib.loadOptions()
|
|
|
|
for pdbfile in pdbfiles:
|
|
my_molecule = Source.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()
|
|
|