Mercurial > repos > bgruening > sucos_max_score

changeset 3:bf99565cec1f draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 8542cbcae3ebed4cb9a6c20b1fabd418a6efb7e8"
author bgruening
date Sat, 28 Mar 2020 05:16:25 -0400
parents 2f110aef9b53
children 85fad59f8168
files sucos_max.py sucos_max.xml
diffstat 2 files changed, 14 insertions(+), 13 deletions(-) [+]
line wrap: on
line diff
--- a/sucos_max.py	Thu Mar 19 09:43:31 2020 -0400
+++ b/sucos_max.py	Sat Mar 28 05:16:25 2020 -0400
@@ -103,19 +103,20 @@
                 scores_cum[1] += fm_score
                 scores_cum[2] += vol_score
 
-        if scores_max[0] > 0:
-            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])
-            mol.SetDoubleProp("Max_SuCOS_FeatureMap_Score", scores_max[1])
-            mol.SetDoubleProp("Max_SuCOS_Protrude_Score", scores_max[2])
-            mol.SetProp("Max_SuCOS_Cluster", cluster_file_name_only)
-            mol.SetIntProp("Max_SuCOS_Index", cluster_index)
+
+        cluster_file_name_only = cluster_name.split(os.sep)[-1]
 
-            # utils.log("Cum SuCOS:", scores[0], "FM:", scores[1], "P:", scores[2])
-            mol.SetDoubleProp("Cum_SuCOS_Score", scores_cum[0])
-            mol.SetDoubleProp("Cum_SuCOS_FeatureMap_Score", scores_cum[1])
-            mol.SetDoubleProp("Cum_SuCOS_Protrude_Score", scores_cum[2])
+        # 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)
+
+        # 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)
+        mol.SetDoubleProp("Cum_SuCOS_FeatureMap_Score", scores_cum[1] if scores_cum[1] > 0 else 0)
+        mol.SetDoubleProp("Cum_SuCOS_Protrude_Score", scores_cum[2] if scores_cum[2] > 0 else 0)
 
         writer.write(mol)
 
--- a/sucos_max.xml	Thu Mar 19 09:43:31 2020 -0400
+++ b/sucos_max.xml	Sat Mar 28 05:16:25 2020 -0400
@@ -1,4 +1,4 @@
-<tool id="sucos_max_score" name="Max SuCOS score" version="0.2.0">
+<tool id="sucos_max_score" name="Max SuCOS score" version="0.2.1">
     <description>- determine maximum SuCOS score of ligands against clustered fragment hits</description>
     <macros>
         <import>sucos_macros.xml</import>