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Andrew Dalke committed df6a7fc

Added some commented-out code so I can test how good the branch&bound
is based on future growth potential

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  • Parent commits 3e2015e

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                                             (ext.bond_index for ext in external_ext)))
             num_possible_atoms, num_possible_bonds = find_extension_size(
                 enumeration_mol, new_atoms, exclude_bonds, external_ext)
+
+            #num_possible_atoms = len(enumeration_mol.atoms) - len(atom_indices)
+            #num_possible_bonds = len(enumeration_mol.bonds) - len(bond_indices)
             yield new_atoms, Subgraph(atom_indices, bond_indices), num_possible_atoms, num_possible_bonds
         return
 
                                             (ext.bond_index for ext in external_ext)))
             num_possible_atoms, num_possible_bonds = find_extension_size(
                 enumeration_mol, atom_indices, exclude_bonds, external_ext)
+            #num_possible_atoms = len(enumeration_mol.atoms) - len(atom_indices)
             for internal_bond in internal_powerset:
                 bond_indices2 = frozenset(chain(bond_indices, internal_bond))
+                #num_possible_bonds = len(enumeration_mol.bonds) - len(bond_indices2)
                 yield new_atoms, Subgraph(atom_indices, bond_indices2), num_possible_atoms, num_possible_bonds