AssignStereochemistry in MUVDescriptors

lifeixianshen · Jul 2, 2014 · 842f787 · 842f787
1 parent 42a34f5
commit 842f787
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/muv/descriptors.py b/muv/descriptors.py
@@ -38,6 +38,8 @@ def calculate_descriptors(self, mol):
 
  # prep
  mol = Chem.AddHs(mol)
+ mol = Chem.AssignStereochemistry(mol, cleanIt=True, force=True,
+ flagPossibleStereoCenters=True)
 
  # atom counts
  atoms = {'B': 5, 'Br': 35, 'C': 6, 'Cl': 17, 'F': 9, 'I': 53, 'N': 7,