Mercurial > repos > bgruening > sucos_docking_scoring

comparison sucos_max.py @ 3:a3c1e2eea7d3 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 05:16:11 -0400
parents 8161c08627bf
children a574f6e8b909
comparison
equal deleted inserted replaced
2:8161c08627bf 3:a3c1e2eea7d3
101 101
102 scores_cum[0] += sucos_score 102 scores_cum[0] += sucos_score
103 scores_cum[1] += fm_score 103 scores_cum[1] += fm_score
104 scores_cum[2] += vol_score 104 scores_cum[2] += vol_score
105 105
106 if scores_max[0] > 0:
107 cluster_file_name_only = cluster_name.split(os.sep)[-1]
108 # utils.log("Max SuCOS:", scores[0], "FM:", scores[1], "P:", scores[2],"File:", cluster_file_name_only, "Index:", cluster_index)
109 mol.SetDoubleProp("Max_SuCOS_Score", scores_max[0])
110 mol.SetDoubleProp("Max_SuCOS_FeatureMap_Score", scores_max[1])
111 mol.SetDoubleProp("Max_SuCOS_Protrude_Score", scores_max[2])
112 mol.SetProp("Max_SuCOS_Cluster", cluster_file_name_only)
113 mol.SetIntProp("Max_SuCOS_Index", cluster_index)
114 106
115 # utils.log("Cum SuCOS:", scores[0], "FM:", scores[1], "P:", scores[2]) 107 cluster_file_name_only = cluster_name.split(os.sep)[-1]
116 mol.SetDoubleProp("Cum_SuCOS_Score", scores_cum[0]) 108
117 mol.SetDoubleProp("Cum_SuCOS_FeatureMap_Score", scores_cum[1]) 109 # utils.log("Max SuCOS:", scores[0], "FM:", scores[1], "P:", scores[2],"File:", cluster_file_name_only, "Index:", cluster_index)
118 mol.SetDoubleProp("Cum_SuCOS_Protrude_Score", scores_cum[2]) 110 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)
112 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)
114 mol.SetIntProp("Max_SuCOS_Index", cluster_index)
115
116 # 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)
118 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)
119 120
120 writer.write(mol) 121 writer.write(mol)
121 122
122 input_file.close() 123 input_file.close()
123 writer.flush() 124 writer.flush()