Exceptions

exception autode.exceptions.AtomsNotFound

Exception for atomic coordinates/identities being found

exception autode.exceptions.AutodeException

Base autodE exception

exception autode.exceptions.BondsInSMILESAndGraphDontMatch

Exception for a partially disjoint set of bonds in SMILES and a graph

exception autode.exceptions.CalculationException

Base calculation exception when an external autodE calculation fails

exception autode.exceptions.CannotSplitAcrossBond

A molecule cannot be partitioned by deleting one bond

exception autode.exceptions.CoordinateTransformFailed

Internal coordinate to Cartesian transform failed

exception autode.exceptions.CouldNotGetProperty(*args, name=None)

Exception for where a property e.g. energy cannot be found in a calculation output file

__init__(*args, name=None)

exception autode.exceptions.CouldNotPlotSmoothProfile

A smooth reaction profile cannot be plotted

exception autode.exceptions.FailedToAdjustAngles

Exception for when the internal angles in a ring cannot be adjusted

exception autode.exceptions.FailedToSetRotationIdxs

Exception for the atoms that need to be rotating in 3D building not being found

exception autode.exceptions.InvalidSmilesString

Exception for a SMILES string being invalid

exception autode.exceptions.MethodUnavailable

Exception for an autodE wrapped method not being available

exception autode.exceptions.NoAtomsInMolecule

Exception for no atoms existing in a molecule

exception autode.exceptions.NoCalculationOutput

Exception for a calculation file that should exist not existing

exception autode.exceptions.NoConformers

Exception for no conformers being present in a molecule

exception autode.exceptions.NoInputError

Exception for a autodE calculation having no input e.g atoms

exception autode.exceptions.NoMapping

Exception for where there is no mapping/bijection between two graphs

exception autode.exceptions.NoMolecularGraph

Exception for a molecule not having a set graph

exception autode.exceptions.NotImplementedInMethod

Exception for where a method is not implemented in a wrapped method

exception autode.exceptions.OptimiserStepError

Unable to calculate a valid Optimiser step

exception autode.exceptions.RDKitFailed

Exception for where RDKit fails to generate conformers

exception autode.exceptions.ReactionFormationFailed

Exception for where a reaction cannot be built. e.g. if there are no reactants

exception autode.exceptions.SMILESBuildFailed

Exception for where building an example 3D structure cannot be built from a SMILES string

exception autode.exceptions.SolventNotFound

Exception for a solvent not being in the list of available solvents

exception autode.exceptions.SolventUnavailable

Exception for a solvent not being available for a calculation

exception autode.exceptions.SolventsDontMatch

Exception for where the solvent in reactants is different to products

exception autode.exceptions.TemplateLoadingFailed

A template file was not in the correct format

exception autode.exceptions.UnbalancedReaction

Exception for an autodE reaction not being balanced in e.g. N_atoms

exception autode.exceptions.UnsupportedCalculationInput(message='Parameters not supported')

Exception for an autodE calculation input not being valid

__init__(message='Parameters not supported')

exception autode.exceptions.XYZfileDidNotExist

Exception for an xyz file not existing

exception autode.exceptions.XYZfileWrongFormat

Exception for an xyz being the wrong format