INNER CODE UNIT · Python

is_optimizeable

Electrostatics/pdb2pqr · pdb2pqr/hydrogens/__init__.py:280

    def is_optimizeable(self, residue):
        """Check to see if the given residue is optimizeable.

        There are three ways to identify a residue:

        1. By name (i.e., HIS)
        2. By reference name - a PDB file HSP has a HIS reference name
        3. By patch - applied by :program:`propka`, terminal selection

        :param residue:  the residue in question
        :type residue:  Residue
        :return: None if not optimizeable, otherwise the OptimizationHolder
            instance that corresponds to the residue.
        :rtype: None or OptimizationHolder
        """
        optinstance = None
        if not isinstance(residue, (aa.Amino, aa.WAT)):
            return optinstance

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