analyze_flex_ddG.py

Hello,

I am new to Rosetta. I am trying to perform the Flex ddG tutorial in order to predict changes in binding free energies upon mutation (interface ΔΔG).

I downloaded the folder from the GitHub webpage, and I  succeesfully ran the run_example_1.py script which has generated three folders with one rosetta.out files (along with other files).

Then, I ran the python3 analyze_flex_ddG.py output/ command, and I get this error:

raceback (most recent call last):
  File "/home/valeria/Downloads/flex_ddG_tutorial-master/analyze_flex_ddG.py", line 215, in <module>
    analyze_output_folder( folder_to_analyze )
  File "/home/valeria/Downloads/flex_ddG_tutorial-master/analyze_flex_ddG.py", line 191, in analyze_output_folder
    ddg_scores, struct_scores = calc_ddg( scores )
                                ^^^^^^^^^^^^^^^^^^
  File "/home/valeria/Downloads/flex_ddG_tutorial-master/analyze_flex_ddG.py", line 132, in calc_ddg
    ddg_scores = ddg_scores.append( scores.loc[ ((scores['state'] == 'unbound_wt') | (scores['state'] == 'bound_mut')) & (scores['struct_num'] <= nstructs) ].copy() )
                 ^^^^^^^^^^^^^^^^^
  File "/home/valeria/miniconda3/lib/python3.11/site-packages/pandas/core/generic.py", line 5989, in __getattr__
    return object.__getattribute__(self, name)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'DataFrame' object has no attribute 'append'. Did you mean: '_append'?
 

Could you please help me understand what the problem is and how to solve it?

Thanks in advance