# HG changeset patch # User bgruening # Date 1586178727 14400 # Node ID 85fad59f816872010ccfbd7d3774aeb5e3011a51 # Parent bf99565cec1f271193ba761a74da1f0d828a3c2e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 2a74332a201fa9bb53f8e7dc3cc497f653d12929" diff -r bf99565cec1f -r 85fad59f8168 sucos_max.py --- a/sucos_max.py Sat Mar 28 05:16:25 2020 -0400 +++ b/sucos_max.py Mon Apr 06 09:12:07 2020 -0400 @@ -80,6 +80,7 @@ continue scores_max = [0, 0, 0] scores_cum = [0, 0, 0] + cluster_name = None for clusterfilename in all_clusters: cluster = all_clusters[clusterfilename] index = 0 @@ -104,14 +105,15 @@ scores_cum[2] += vol_score - cluster_file_name_only = cluster_name.split(os.sep)[-1] - # utils.log("Max SuCOS:", scores[0], "FM:", scores[1], "P:", scores[2],"File:", cluster_file_name_only, "Index:", cluster_index) mol.SetDoubleProp("Max_SuCOS_Score", scores_max[0] if scores_max[0] > 0 else 0) mol.SetDoubleProp("Max_SuCOS_FeatureMap_Score", scores_max[1] if scores_max[1] > 0 else 0) mol.SetDoubleProp("Max_SuCOS_Protrude_Score", scores_max[2] if scores_max[2] > 0 else 0) - mol.SetProp("Max_SuCOS_Cluster", cluster_file_name_only) - mol.SetIntProp("Max_SuCOS_Index", cluster_index) + + if cluster_name: + cluster_file_name_only = cluster_name.split(os.sep)[-1] + mol.SetProp("Max_SuCOS_Cluster", cluster_file_name_only) + mol.SetIntProp("Max_SuCOS_Index", cluster_index) # utils.log("Cum SuCOS:", scores[0], "FM:", scores[1], "P:", scores[2]) mol.SetDoubleProp("Cum_SuCOS_Score", scores_cum[0] if scores_cum[0] > 0 else 0) diff -r bf99565cec1f -r 85fad59f8168 sucos_max.xml --- a/sucos_max.xml Sat Mar 28 05:16:25 2020 -0400 +++ b/sucos_max.xml Mon Apr 06 09:12:07 2020 -0400 @@ -1,4 +1,4 @@ - + - determine maximum SuCOS score of ligands against clustered fragment hits sucos_macros.xml