Mercurial > repos > bgruening > sucos_clustering

comparison sucos_max.py @ 3:3bf41c6bd356 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 2a74332a201fa9bb53f8e7dc3cc497f653d12929"
author bgruening
date Mon, 06 Apr 2020 13:07:56 +0000
parents 3120058a3058
children 2b60b2b236a4
comparison
equal deleted inserted replaced
2:3120058a3058 3:3bf41c6bd356
78 except: 78 except:
79 utils.log("WARNING: failed to generate features for molecule", mol_num, "in input") 79 utils.log("WARNING: failed to generate features for molecule", mol_num, "in input")
80 continue 80 continue
81 scores_max = [0, 0, 0] 81 scores_max = [0, 0, 0]
82 scores_cum = [0, 0, 0] 82 scores_cum = [0, 0, 0]
83 cluster_name = None
83 for clusterfilename in all_clusters: 84 for clusterfilename in all_clusters:
84 cluster = all_clusters[clusterfilename] 85 cluster = all_clusters[clusterfilename]
85 index = 0 86 index = 0
86 for entry in cluster: 87 for entry in cluster:
87 hit = entry[0] 88 hit = entry[0]
102 scores_cum[0] += sucos_score 103 scores_cum[0] += sucos_score
103 scores_cum[1] += fm_score 104 scores_cum[1] += fm_score
104 scores_cum[2] += vol_score 105 scores_cum[2] += vol_score
105 106
106 107
107 cluster_file_name_only = cluster_name.split(os.sep)[-1]
108
109 # utils.log("Max SuCOS:", scores[0], "FM:", scores[1], "P:", scores[2],"File:", cluster_file_name_only, "Index:", cluster_index) 108 # utils.log("Max SuCOS:", scores[0], "FM:", scores[1], "P:", scores[2],"File:", cluster_file_name_only, "Index:", cluster_index)
110 mol.SetDoubleProp("Max_SuCOS_Score", scores_max[0] if scores_max[0] > 0 else 0) 109 mol.SetDoubleProp("Max_SuCOS_Score", scores_max[0] if scores_max[0] > 0 else 0)
111 mol.SetDoubleProp("Max_SuCOS_FeatureMap_Score", scores_max[1] if scores_max[1] > 0 else 0) 110 mol.SetDoubleProp("Max_SuCOS_FeatureMap_Score", scores_max[1] if scores_max[1] > 0 else 0)
112 mol.SetDoubleProp("Max_SuCOS_Protrude_Score", scores_max[2] if scores_max[2] > 0 else 0) 111 mol.SetDoubleProp("Max_SuCOS_Protrude_Score", scores_max[2] if scores_max[2] > 0 else 0)
113 mol.SetProp("Max_SuCOS_Cluster", cluster_file_name_only) 112
114 mol.SetIntProp("Max_SuCOS_Index", cluster_index) 113 if cluster_name:
114 cluster_file_name_only = cluster_name.split(os.sep)[-1]
115 mol.SetProp("Max_SuCOS_Cluster", cluster_file_name_only)
116 mol.SetIntProp("Max_SuCOS_Index", cluster_index)
115 117
116 # utils.log("Cum SuCOS:", scores[0], "FM:", scores[1], "P:", scores[2]) 118 # utils.log("Cum SuCOS:", scores[0], "FM:", scores[1], "P:", scores[2])
117 mol.SetDoubleProp("Cum_SuCOS_Score", scores_cum[0] if scores_cum[0] > 0 else 0) 119 mol.SetDoubleProp("Cum_SuCOS_Score", scores_cum[0] if scores_cum[0] > 0 else 0)
118 mol.SetDoubleProp("Cum_SuCOS_FeatureMap_Score", scores_cum[1] if scores_cum[1] > 0 else 0) 120 mol.SetDoubleProp("Cum_SuCOS_FeatureMap_Score", scores_cum[1] if scores_cum[1] > 0 else 0)
119 mol.SetDoubleProp("Cum_SuCOS_Protrude_Score", scores_cum[2] if scores_cum[2] > 0 else 0) 121 mol.SetDoubleProp("Cum_SuCOS_Protrude_Score", scores_cum[2] if scores_cum[2] > 0 else 0)