search

Kortemme-Lab / flex_ddG_tutorial

MIT License
69 stars 26 forks source link

analyze_flex_ddG.py problem #22

Closed wangtao-cell closed 1 year ago

wangtao-cell commented 2 years ago

Hi @Kortemme: I am using flex_ddG to enhance interface binding by mutating an amino acid on a small peptide, running rosetta gives me results, but when I run the analysis python script to try to analyze the results I get an error as follows. Problem Description: File "home.../flex_ddG_tutor-master/analyze_flex_ddG.py",line 215,inanalyze_out_folder(folder_to_analyze) File "home.../flex_ddG_tutor-master/analyze_flex_ddG.py"line 194,in analyze_output_folder ddg_scores_dfs.append(apply_zemu_gam(ddg_scores)) File "home.../flex_ddG_tutor-master/analyze_flex_ddG.py",line 40,in apply_zemu_gam assert(score_term in scores.columns) AssertionError

I have tried many times and hope to get help, thank you very much for your help wangyutao

kylebarlow commented 1 year ago

I recently pushed a change which allows the GAM scoring to fail - hopefully using that, or the version of Rosetta referenced in the README will help.