add bondTypes and associated tests for FragmentOnBonds()

Code/GraphMol/Wrap/MolOps.cpp

@@ -45,9 +45,19 @@ namespace RDKit{
         unsigned int v2=python::extract<unsigned int>(pyDummyLabels[i][1]);
         (*dummyLabels)[i] = std::make_pair(v1,v2);
       }
-
     }
     std::vector< Bond::BondType > *bondTypes=0;
+    if(pyBondTypes){
+      unsigned int nVs=python::extract<unsigned int>(pyBondTypes.attr("__len__")());
+      if(nVs!=bondIndices->size()) {
+	throw_value_error("bondTypes shorter than bondIndices");
+      }
+      bondTypes = new std::vector< Bond::BondType >(nVs);
+      for(unsigned int i=0;i<nVs;++i){
+        (*bondTypes)[i] = python::extract< Bond::BondType >(pyBondTypes[i]);
+      }
+    }
+
     ROMol *res=MolFragmenter::fragmentOnBonds(mol,*bondIndices,addDummies,dummyLabels,bondTypes);
     delete bondIndices;
     if(dummyLabels) delete dummyLabels;

Code/GraphMol/Wrap/rough_test.py

@@ -2483,6 +2483,20 @@ def test87FragmentOnBonds(self):
     smi = Chem.MolToSmiles(nm,True)
     self.failUnlessEqual(smi,'[1*]C.[1*]O.[1*]CC[1*].[10*]C1CC1.[10*]C1CC([10*])C1[10*]')
 
+    m = Chem.MolFromSmiles('CCC(=O)CC(=O)C')
+    bis = m.GetSubstructMatches(Chem.MolFromSmarts('C=O'))
+    bs = []
+    for bi in bis:
+        b = m.GetBondBetweenAtoms(bi[0],bi[1])
+        bs.append(b.GetIdx())
+    bts = [Chem.BondType.DOUBLE]*len(bs)
+    nm = Chem.FragmentOnBonds(m,bs,bondTypes=bts)
+    frags = Chem.GetMolFrags(nm)
+    self.failUnlessEqual(len(frags),3)
+    smi = Chem.MolToSmiles(nm,True)
+    self.failUnlessEqual(smi,'[2*]=O.[3*]=C(CC)CC(=[6*])C.[5*]=O')
+
+
 
 if __name__ == '__main__':
   unittest.main()