No PyRosetta

This note will quickly become outdated once Fritz enters the scene.

Fragmenstein can import without PyRosetta, but it will not be able to perform any minimisation. Only Monster will work. If Igor is imported, it will not be able to perform any minimisation and crash with the final outputs being a bit hidden.

from fragmenstein import Victor  # RuntimeWarning: PyRosetta is not installed. A mock object is loaded. Any calls will fail.
from fragmenstein import __version__ as fragn_version

print(fragn_version)  # 0.9.12.6

A way around it is to create a subclass of Victor that overrides the methods that call Igor.

from rdkit import Chem

class Wictor(Victor):
    """
    This Victor does not call Igor
    """
    def _calculate_combination_thermo(self):
        # override igor.
        pass


    def _calculate_placement_thermo(self):
        # override igor.
        pass

    def post_monster_step(self):
        # this is a black overridable methods that will be the last thing called
        self.minimized_mol: Chem.Mol = self.monster.positioned_mol
        self.minimized_pdbblock: str = self.unminimized_pdbblock

Wictor = ... # see above

from fragmenstein.demo import Mac1

Wictor.capture_rdkit_log()
#Wictor.enable_stdout()
Wictor.error_to_catch = ()
wicky = Wictor(hits=Mac1.get_n_filtered_mols(2),
               pdb_block=Mac1.get_template(),
              )

wicky.combine()
wicky.to_nglview()