changeset 4:85fad59f8168 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 2a74332a201fa9bb53f8e7dc3cc497f653d12929"
author bgruening
date Mon, 06 Apr 2020 09:12:07 -0400
parents bf99565cec1f
children d4c67ced6abc
files sucos_max.py sucos_max.xml
diffstat 2 files changed, 7 insertions(+), 5 deletions(-) [+]
line wrap: on
line diff
--- 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)
--- 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 @@
-<tool id="sucos_max_score" name="Max SuCOS score" version="0.2.1">
+<tool id="sucos_max_score" name="Max SuCOS score" version="0.2.2">
     <description>- determine maximum SuCOS score of ligands against clustered fragment hits</description>
     <macros>
         <import>sucos_macros.xml</import>