diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index bb08a9841d508e33801fbc005c5df1563665581c..6a9895d6b6addf5c2456c726259a12c7b3f05ef7 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -987,18 +987,10 @@ class LigandScorer: trg_idx, mdl_idx][main_key1] out_details1[mdl_cname][mdl_resnum] = data1[ trg_idx, mdl_idx] - out_main1[mdl_cname][mdl_resnum] = data2[ - trg_idx, mdl_idx][main_key2] - out_details1[mdl_cname][mdl_resnum] = data2[ - trg_idx, mdl_idx] # Data2 if mdl_cname not in out_main2: out_main2[mdl_cname] = {} out_details2[mdl_cname] = {} - out_main2[mdl_cname][mdl_resnum] = data1[ - trg_idx, mdl_idx][main_key1] - out_details2[mdl_cname][mdl_resnum] = data1[ - trg_idx, mdl_idx] out_main2[mdl_cname][mdl_resnum] = data2[ trg_idx, mdl_idx][main_key2] out_details2[mdl_cname][mdl_resnum] = data2[