from openbabel import openbabel mol = openbabel.OBMol() print(mol.NumAtoms()) #Should print 0 (atoms) a = mol.NewAtom() a.SetAtomicNum(6) # carbon atom a.SetVector(0.0, 1.0, 2.0) # coordinates b = mol.NewAtom() mol.AddBond(1, 2, 1) # atoms indexed from 1 print(mol.NumAtoms()) #Should print 2 (atoms) print(mol.NumBonds()) mol.Clear();