def __init__(self , modelname=None ,para={}):
self.predict_result = {}
para = para or {}
#start to compute model results
d = Dragon(smiles_str=para["smilestring"], molfile=para["filename"])
d.mol2drs()
self.predict_result["invalidnums"] = d.invalidnums
modelname = modelname or []
for name in modelname:
self.models_computation(name, para ,d)
print self.predict_result
def logKOA(self,para):
'''
logKOA model computation
'''
self.predict_result = {}
if not para['smilestring']:
self.predict_result['warning'] = 'Cannot find your input smile numbers'
print self.predict_result
sys.exit()
d = Dragon(para["smilestring"])
d.mol2drs()
abstract_value = d.abstractparameter(["X1sol", "Mor13v", "HATS5v", "RDF035m","Mor15u" ,"RDF090m", "H-050", "nRCOOR", "R5v", "T(O..Cl)", "RCI","nRCOOR"])
for smilenum in abstract_value.keys():
self.predict_result[smilenum] = 0.509 + 0.986*float(abstract_value[smilenum]['X1sol'])-1.018*float(abstract_value[smilenum]['Mor13v'])+1.384*float(abstract_value[smilenum]['H-050'])-1.528*float(abstract_value[smilenum]['R5v'])-0.015*float(abstract_value[smilenum]['T(O..Cl)'])+0.043*float(abstract_value[smilenum]['HATS5v'])-0.026*float(abstract_value[smilenum]['RDF035m'])-0.197*float(abstract_value[smilenum]['RCI'])-0.130*float(abstract_value[smilenum]['nRCOOR'])-0.077*float(abstract_value[smilenum]['Mor15u'])-0.077*float(abstract_value[smilenum]['RDF090m'])
self.predict_result["invalidnums"] = d.invalidnums
print self.predict_result
#! /usr/bin/env python
#coding=utf-8
from controllers.Dragon import Dragon
d = Dragon("Clc2cccc3Oc1ccccc1Oc23,cc")
d.mol2drs()
print d.abstractparameter(["X1sol", "Mor13v", "HATS5v", "RDF035m","Mor15u" ,"RDF090m", "H-050", "nRCOOR", "R5v", "T(O..Cl)", "RCI","nRCOOR"])