Mercurial > repos > bgruening > sucos_max_score
changeset 3:cb3a498925be draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 2a74332a201fa9bb53f8e7dc3cc497f653d12929"
| author | bgruening |
|---|---|
| date | Mon, 06 Apr 2020 13:07:33 +0000 |
| parents | a639ddfb0ca1 |
| children | 276243f0de02 |
| files | sucos_max.py sucos_max.xml |
| diffstat | 2 files changed, 7 insertions(+), 5 deletions(-) [+] |
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--- a/sucos_max.py Sat Mar 28 09:31:17 2020 +0000 +++ b/sucos_max.py Mon Apr 06 13:07:33 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)
--- a/sucos_max.xml Sat Mar 28 09:31:17 2020 +0000 +++ b/sucos_max.xml Mon Apr 06 13:07:33 2020 +0000 @@ -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>