# HG changeset patch # User bgruening # Date 1586178476 0 # Node ID 3bf41c6bd35609b25f0d8b487ae6849ab03e4895 # Parent 3120058a3058e8fc87791e444111b66fb8b4b565 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 2a74332a201fa9bb53f8e7dc3cc497f653d12929" diff -r 3120058a3058 -r 3bf41c6bd356 sucos_max.py --- a/sucos_max.py Sat Mar 28 09:31:40 2020 +0000 +++ b/sucos_max.py Mon Apr 06 13:07:56 2020 +0000 @@ -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)