pKa/Design_pKa_help.py
def run_APBS_pKa_calc(pdbfile,mutated_res):
    """
    # Calculates the desolvation energy and the background interaction energy for
    # a single residue (mutated_res) which is given in the form :0000:RES (e.g. :0035:GLU)
    #
    # Create a temp dir
    """
    import tempfile, os, string
    topdir=os.getcwd()
    #
    # Start the pKa calculation
    #
    import pdb2pka_interface
    P2P=pdb2pka_interface.P2pI(topdir,pdbfile,{})
    desolv,backgr=P2P.pdb2pka_desolv_backgr(mutated_res)
    return desolv, backgr

    # Calculates the desolvation energy and the background interaction energy for
    # a single residue (mutated_res) which is given in the form :0000:RES (e.g. :0035:GLU)
    #
    # Create a temp dir
    
Calculates the desolvation energy and the background interaction energy for
a single residue (mutated_res) which is given in the form :0000:RES

Create a temp dir
Calculates the desolvation energy and the background interaction energy for a single residue ( mutated_res ) which is given in the form : 0000 : RES Create a temp dir
def run_APBS_pKa_calc(pdbfile,mutated_res):
    import tempfile, os, string
    topdir=os.getcwd()
     Start the pKa calculation
    import pdb2pka_interface
    P2P=pdb2pka_interface.P2pI(topdir,pdbfile,{})
    desolv,backgr=P2P.pdb2pka_desolv_backgr(mutated_res)
    return desolv, backgr
def run_APBS_pKa_calc ( pdbfile , mutated_res ) : import tempfile , os , string topdir = os . getcwd ( ) import pdb2pka_interface P2P = pdb2pka_interface . P2pI ( topdir , pdbfile , { } ) desolv , backgr = P2P . pdb2pka_desolv_backgr ( mutated_res ) return desolv , backgr
Calculates the desolvation energy and the background interaction energy for
 a single residue (mutated_res) which is given in the form :0000:RES (e.g.
Calculates the desolvation energy and the background interaction energy for a single residue ( mutated_res ) which is given in the form : 0000 : RES ( e . g .
"""
    # Calculates the desolvation energy and the background interaction energy for
    # a single residue (mutated_res) which is given in the form :0000:RES (e.g. :0035:GLU)
    #
    # Create a temp dir
    """ # # Start the pKa calculation #
pdbfile
mutated_res