diff --git a/testsuite/MDAnalysisTests/converters/test_rdkit.py b/testsuite/MDAnalysisTests/converters/test_rdkit.py index 16793a4484..c3440c72f8 100644 --- a/testsuite/MDAnalysisTests/converters/test_rdkit.py +++ b/testsuite/MDAnalysisTests/converters/test_rdkit.py @@ -44,6 +44,7 @@ _standardize_patterns) from rdkit import Chem from rdkit.Chem import AllChem + from rdkit.Chem import rdDistGeom except ImportError: pass @@ -682,6 +683,7 @@ def test_ions(self, smi): def test_reorder_atoms(self, smi): mol = Chem.MolFromSmiles(smi) mol = Chem.AddHs(mol) + rdDistGeom.EmbedMolecule(mol) # remove bond order and charges info pdb = Chem.MolToPDBBlock(mol) u = mda.Universe(StringIO(pdb), format="PDB")