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OESetCoordsToInertialFrameΒΆ

bool OESetCoordsToInertialFrame(OEChem::OEMolBase &mol)

Set the coordinates of mol to be aligned by its principle moments of inertia. The transformations returned by OEShapeDatabaseScore.GetQuat, OEShapeDatabaseScore.GetRotMatrix, and OEShapeDatabaseScore.GetTranslation assume the molecule has already been aligned by its principle moment of inertia. Users should prefer to use the OEShapeDatabaseScore.Transform directly to avoid having to deal with this subtlety.