From 896a7058e0fa7997c5512512860d9677ee6eaec2 Mon Sep 17 00:00:00 2001 From: Marti Municoy Date: Thu, 15 Oct 2020 18:52:35 +0200 Subject: [PATCH] Handle inconsistency of test_conformer_setter --- offpele/tests/test_toolkits.py | 5 +++++ 1 file changed, 5 insertions(+) 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'