| Previous changeset 3:bf99565cec1f (2020-03-28) Next changeset 5:d4c67ced6abc (2020-04-15) |
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Commit message:
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 2a74332a201fa9bb53f8e7dc3cc497f653d12929" |
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modified:
sucos_max.py sucos_max.xml |
| b |
| 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) |
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| 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 |
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| @@ -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> |