e456cc88392f8cc0587b8d79c08678dab0b36e44,oddt/toolkits/extras/rdkit.py,,MolToPDBQTBlock,#,289

Before Change

                if old_roots:
                    current_root = old_roots.pop()
                else:  // go to next disconnected fragment
                    next_frag = (frag for frag_num, frag in enumerate(frags)
                                 if frag_num not in visited_frags)[0]
                    current_root = frags[next_frag]
                    visited_frags.append(next_frag)
        // close opened branches if any is open

After Change

            mol_rigid_frags = Chem.FragmentOnBonds(mol, bond_ids, addDummies=False)
        else:
            mol_rigid_frags = mol
        frags = list(Chem.GetMolFrags(mol_rigid_frags))

        def weigh_frags(frag):
            sort by the fragment size and the number of bonds (secondary)
            num_bonds = 0

Instances