fragmenstein/__init__.py
########################################################################################################################
__doc__ = \
"""
See GitHub documentation
"""
__author__ = "Matteo Ferla. [Github](https://github.com/matteoferla)"
__email__ = "matteo.ferla@gmail.com"
__date__ = "2022 A.D."
__license__ = "MIT"
__citation__ = ""
from .version import __version__
########################################################################################################################
from warnings import warn
from . import legacy as _ # monkeypatches singledispatchmethod TypedDict Unpack on older Pythons
try:
from .igor import Igor
except ImportError as err:
warn(f'Igor (minimizer) unavailable —{err}.', category=ImportWarning)
try:
from .victor import Victor
except ImportError as err:
warn(f'Victor (pipeline) unavailable —{err}.', category=ImportWarning)
try:
from .multivictor import MultiVictorPlacement
except ImportError as err:
warn(f'Victor (pipeline) unavailable —{err}.', category=ImportWarning)
try:
from .laboratory import Laboratory, binarize, unbinarize, place_input_validator
except ImportError as err:
warn(f'Laboratory unavailable —{err}.', category=ImportWarning)
try:
from .openmm import OpenVictor, Fritz
except ImportError as err:
warn(f'OpenVictor / Fritz unavailable —{err}.', category=ImportWarning)
from .monster import Monster, MinizationOutcome
from .walton import Walton
from molecular_rectifier import Rectifier
from .m_rmsd import mRMSD
from .mpro import MProVictor
from .mpro import data as mpro_data
from .branding import divergent_colors, feijoa
from .display import display_mols, MolNGLWidget, patched_3Dmol_view, py3Dmol_monkey_patch, color_in, DISPLAYMODE
from .error import FragmensteinError, DistanceError, ShoddyCodeError, PoisonError
from .faux_victors import Wictor, Quicktor # the rest are mostly experiments
from .settings import default_settings, cli_default_settings
if __name__ == '__main__':
from .cli import main
main()