Mercurial > repos > bgruening > sucos_max_score
changeset 2:a639ddfb0ca1 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 8542cbcae3ebed4cb9a6c20b1fabd418a6efb7e8"
| author | bgruening |
|---|---|
| date | Sat, 28 Mar 2020 09:31:17 +0000 |
| parents | 3550e4d214bd |
| children | cb3a498925be |
| files | sucos_max.py sucos_max.xml |
| diffstat | 2 files changed, 14 insertions(+), 13 deletions(-) [+] |
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--- a/sucos_max.py Thu Mar 19 13:09:08 2020 +0000 +++ b/sucos_max.py Sat Mar 28 09:31:17 2020 +0000 @@ -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 13:09:08 2020 +0000 +++ b/sucos_max.xml Sat Mar 28 09:31:17 2020 +0000 @@ -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>