value= value+(descvalues.get('HBD'),)
value= value+(descvalues.get('logP'),)
value= value+(descvalues.get('MW'),)
value= value+(descvalues.get('tbonds'),)
value= value+(descvalues.get('nF'),)
value= value+(descvalues.get('bonds'),)
value= value+(descvalues.get('atoms'),)
value= value+(descvalues.get('HBA1'),)
value= value+(descvalues.get('HBA2'),)
value= value+(descvalues.get('sbonds'),)
value= value+(descvalues.get('dbonds'),)
value= value+(descvalues.get('MR'),)
value= value+(descvalues.get('abonds'),)
smarts = pybel.Smarts("[+]")
num=smarts.findall(mol)
value= value+(len(num),)
smarts = pybel.Smarts("[-]")
num=smarts.findall(mol)
value= value+(len(num),)
model=joblib.load('clearance_model/clearance.pkl')
value=value+(mrt.run(),)
value=value+(t_half.run(),)
value=value+(volume.run(),)
for result in model.predict(value):
print "CL value:", round(result,2)
value = value + (descvalues.get('HBD'), )
value = value + (descvalues.get('logP'), )
value = value + (descvalues.get('MW'), )
value = value + (descvalues.get('tbonds'), )
value = value + (descvalues.get('nF'), )
value = value + (descvalues.get('bonds'), )
value = value + (descvalues.get('atoms'), )
value = value + (descvalues.get('HBA1'), )
value = value + (descvalues.get('HBA2'), )
value = value + (descvalues.get('sbonds'), )
value = value + (descvalues.get('dbonds'), )
value = value + (descvalues.get('MR'), )
value = value + (descvalues.get('abonds'), )
smarts = pybel.Smarts("[+]")
num = smarts.findall(mol)
value = value + (len(num), )
smarts = pybel.Smarts("[-]")
num = smarts.findall(mol)
value = value + (len(num), )
model = joblib.load('clearance_model/clearance.pkl')
value = value + (mrt.run(), )
value = value + (t_half.run(), )
value = value + (volume.run(), )
for result in model.predict(value):
print "CL value:", round(result, 2)
def vol(vol):
app.logger.info("Changing volume to " + str(vol))
volume.run(vol)
return jsonify(volume=vol)
