schrodinger.application.jaguar.autots_exceptions module¶
Custom AutoTS exceptions
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exception
schrodinger.application.jaguar.autots_exceptions.
TemplateGuessFailure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
Templating failed to generate a TS guess.
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
TemplateAtomMapFailure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
unable to generate atom mapping for input->template
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
CategoryOrderError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
reaction category order is out of acceptable range
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
UnknownChiralityError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
Unable to determine chirality of a chiral center.
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
ActiveBondSearchFailure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
Failure to locate active bonds by simple search.
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
GhostAtomIndexError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
Ghost/dummy atoms are not at the end of the atom list.
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
UFFFailure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
Failed to optimize with UFF
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
MCSFailure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
canvas mcs failed
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
MappingError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
indicates a mapping between incorrect atom types
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
Sn2Failure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
failed to do sn2 renumbering
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
IsomerError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
two structures are not isomers and are being compared
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
UndefinedBondOperation
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
the bond operation is undefined
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
UnsupportedReaction
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
Reaction type is unsupported for complex formation
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
MMTypingFailure
(msg, st=None)[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
Failure to correctly type the FF
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args
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
InsertionError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
failed to insert into min_list
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
ConnectionError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
tried to connect same two structures twice
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
IRCFailure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
IRCVettingFailure
[source]¶ Bases:
ValueError
TS failed IRC vetting
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
ChiralityMismatchError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
TransformError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
TSFailure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
FinalTSFailure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
TSEnergyError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
TSFrequencyError
(msg, n_neg_freqs)[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
transition state has wrong number of imaginary frequencies
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args
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
TSDisplacementError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
TS has wrong number of modes but displacement criteria were neglected
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
BondError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
no bonds are broken/formed in relax_ts
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
JobFailure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
a jaguar job failed
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
OptimizationFailure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
a jaguar optimization ran out of cycles
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
IRCEndpointError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
the irc endpoints are the same geometry
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
CriticalPointsFailure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
generic error in critical_points.py, output summary was printed
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
PathFailure
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
failure in fitting the path
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.autots_exceptions.
SpectatorMoleculeError
[source]¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
Spectator molecules are unsupported
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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