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 atoms sampling during conformations generations was not peformed.

Missing3DCoordinates

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

ZeroPartialCharges

Input molecule does not contain any partial charges.