OEFreeFormWarningΒΆ

This namespace contains constants describing warnings produced by FreeForm runs.

UnspecifiedStereo

Input molecule contains chiral atoms with unspecified stereo configuration.

NotRemovableCharge

Input molecule can’t be neutralized.

HSamplingSkipped

Hydrogen atom sampling during conformation generation was not performed.

Missing3DCoordinates

Input ensemble can’t be used because input molecular file has no 3D coordinates.

ZeroPartialCharges

Input molecule does not contain any partial charges.