diff --git a/offpele/tests/test_toolkits.py b/offpele/tests/test_toolkits.py index 326646aa..cf5582df 100644 --- a/offpele/tests/test_toolkits.py +++ b/offpele/tests/test_toolkits.py @@ -314,6 +314,11 @@ def test_conformer_setter(self): initial_theta = Chem.rdMolTransforms.GetDihedralDeg(conformer, *dihedral) + if initial_theta < -179: + initial_theta += 180.0 + elif initial_theta > 179: + initial_theta -= 180.0 + assert abs(initial_theta - -0.002) < 10e-3, \ 'Unexpected initial theta value'