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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.