matteoferla/Fragmenstein

"""
Victor alternatives not meant for production use, but for testing and debugging.

* ``Mictor``: MCS hack for negative benchmarking: Victor with MCSMerger, i.e. no positional info used.
* ``Wictor``: Victor without pyrosetta, i.e. no energy minimization.
* ``AccountableBRICS``: Not a Victor, but generates a BRICS decomposition of the hits and returns a dataframe
    with the built molecules usable in ``Laboratory.place``.
* ``FreeVictor``: Victor with no constraints.
* ``SingleVictor``: Victor with only one hit used for constraints.

To run in ``Laboratory`` class set the ``.Victor`` attribute to the desired ``Victor`` alternative.

... code-block:: python
    from fragmenstein import Laboratory
    from fragmenstein.faux_victors import Mictor  # MCS hack for negative benchmarking
    lab = Laboratory(pdbblock=pdbblock, covalent_resi=None)
    lab.Victor = Mictor
    combinations: pd.DataFrame = lab.combine(hits, n_cores=28)
    combinations.to_pickle(f'👾👾👾.p'))
"""

from .mcs_victor import Mictor, MCSMerger
from .no_pyrosetta import Wictor
from .brics import AccountableBRICS
from .others import FreeVictor, SingleVictor
from .quick import Quicktor