analyze_flex_ddG.py throwing multiple errors

[harshaa10]

the code is throwing multipke erros after solving all those, i am stuck at one error

this is my error ubuntu@HP:/media/ubuntu/7126EA517A509603/new_flex/flex_ddG_tutorial$ python3 analyze_flex_ddG.py output/ No valid DataFrames were processed. Returning an empty DataFrame. Final DataFrame columns: [] Columns in get_scores_from_db3_file: Index(['state', 'backrub_steps', 'score_function_name', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'struct_num', 'case_name'], dtype='object', name='score_type_name') Columns in process_finished_struct: Index(['state', 'backrub_steps', 'score_function_name', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'struct_num', 'case_name'], dtype='object', name='score_type_name') Columns in get_scores_from_db3_file: Index(['state', 'backrub_steps', 'score_function_name', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'struct_num', 'case_name'], dtype='object', name='score_type_name') Columns in process_finished_struct: Index(['state', 'backrub_steps', 'score_function_name', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'struct_num', 'case_name'], dtype='object', name='score_type_name') Columns in get_scores_from_db3_file: Index(['state', 'backrub_steps', 'score_function_name', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'struct_num', 'case_name'], dtype='object', name='score_type_name') Columns in process_finished_struct: Index(['state', 'backrub_steps', 'score_function_name', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'struct_num', 'case_name'], dtype='object', name='score_type_name') Columns before any processing in calc_ddg: Index(['state', 'backrub_steps', 'score_function_name', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'struct_num', 'case_name'], dtype='object', name='score_type_name') Columns after initial filtering in calc_ddg: Index(['state', 'backrub_steps', 'score_function_name', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'struct_num', 'case_name'], dtype='object', name='score_type_name') Columns after concatenation in calc_ddg: Index(['state', 'backrub_steps', 'score_function_name', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'struct_num', 'case_name'], dtype='object', name='score_type_name') Columns after resetting index in calc_ddg: Index(['state', 'backrub_steps', 'score_function_name', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'case_name'], dtype='object', name='score_type_name') Columns before returning from calc_ddg: Index(['state', 'backrub_steps', 'score_function_name', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'struct_num', 'case_name'], dtype='object', name='score_type_name') Columns before applying GAM to ddg_scores: Index(['state', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'scored_state', 'nstruct'], dtype='object', name='score_type_name') Columns at the start of apply_zemu_gam: Index(['state', 'dslf_fa13', 'fa_atr', 'fa_dun', 'fa_elec', 'fa_intra_rep', 'fa_rep', 'fa_sol', 'hbond_bb_sc', 'hbond_lr_bb', 'hbond_sc', 'hbond_sr_bb', 'omega', 'p_aa_pp', 'pro_close', 'rama', 'ref', 'total_score', 'yhh_planarity', 'scored_state', 'nstruct'], dtype='object', name='score_type_name') Traceback (most recent call last): File "/media/ubuntu/7126EA517A509603/new_flex/flex_ddG_tutorial/analyze_flex_ddG.py", line 304, in analyze_output_folder(folder_to_analyze) File "/media/ubuntu/7126EA517A509603/new_flex/flex_ddG_tutorial/analyze_flex_ddG.py", line 277, in analyze_output_folder ddg_scores_dfs.append(apply_zemu_gam(ddg_scores)) ^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/media/ubuntu/7126EA517A509603/new_flex/flex_ddG_tutorial/analyze_flex_ddG.py", line 40, in apply_zemu_gam raise KeyError("Column 'score_function_name' is missing in the input DataFrame.") KeyError: "Column 'score_function_name' is missing in the input DataFrame."