示例#1
0
	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)
示例#2
0
    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)
示例#3
0
def vol(vol):
    app.logger.info("Changing volume to " + str(vol))
    volume.run(vol)
    return jsonify(volume=vol)