OEFreeFormReturnCode

This namespace contains constants describing the status of the FreeForm runs.

Success

Normal execution.

AtomTypeFailure

Failed to assign MMFF94 atom types.

ImplicitHydrogens

Input molecule contains implicit hydrogens.

InputGeometry

3D structure of the input molecule is badly defined.

No3DCoordinates

Input molecule has no 3D coordinates.

ConfGenFailure

Failed to generate conformations.

TooManyRotors

Input molecule contains too many rotors.

ChargeMismatch

Total formal charge of the molecule is different than the sum of partial charges.

NotSupportedCharges

Attempt to use not supported by FreeForm partial charges type.

UnrecognizedChargeState

Wrong charge state of the molecule.

UnsupportedRadiiType

Radii type not supported by FreeForm.

ChargeAssignFailure

Failed to assign atomic partial charges.

GraphMismatch

Cannot use molecules with dissimilar graphs.

UnequalNumConfs

Number of conformers in two MCMols are different.

PartnerConfNotFound

A corresponding conformer does not exist.

MissingPartnerConf

Partner conformer information does not exist.

MissingFFConfEne

FreeFormConf free energies do not exist.