1a2b6a95bd94015ba28aa291c97350fc5762d061,oddt/toolkits/extras/rdkit.py,,MolToPDBQTBlock,#Any#Any#Any#Any#,299

Before Change

                if old_roots:
                    current_root = old_roots.pop()
                else:  // go to next disconnected fragment
                    next_frag = set(range(len(frag_num))).difference(visited_frags)[0]
                    current_root = frags[next_frag]
                    visited_frags.append(next_frag)
        // close opened branches if any is open
        while len(branch_queue):

After 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
        while len(branch_queue):

Instances