In [ ]:

    

import timeit
import numpy as np


    

In [ ]:

    

from rmgpy.molecule import Molecule
from rmgpy.molecule.resonance import generateAromaticResonanceStructures, generateKekuleStructure
mol = Molecule(SMILES='C1=CC2=CC=C3C=CC4=CC=C5C=CC6=CC=C1C1=C2C3=C4C5=C61')
arom = generateAromaticResonanceStructures(mol)[0]


#out = generateKekuleStructure(arom)
#out[0]

arom.kekulize()
arom


    

In [ ]:

    




    

In [ ]:

    

setup = """\
from rmgpy.molecule import Molecule
from rmgpy.molecule.resonance import generateAromaticResonanceStructures, generateKekuleStructure
mol = Molecule(SMILES='C1=CC2=CC=C3C=CC4=CC=C5C=CC6=CC=C1C1=C2C3=C4C5=C61')
arom = generateAromaticResonanceStructures(mol)[0]
"""

test1 = """\
out = generateKekuleStructure(arom)
"""

test2 = """\
arom.kekulize()
"""

test3 = """\
arom2 = arom.copy(deep=True)
arom2.kekulize()
"""


    

In [ ]:

    

result = timeit.repeat(test1, setup, repeat=10, number=1000)
result = np.array(result)
print np.mean(result), np.std(result)

result = timeit.repeat(test2, setup, repeat=10, number=1000)
result = np.array(result)
print np.mean(result), np.std(result)

result = timeit.repeat(test3, setup, repeat=10, number=1000)
result = np.array(result)
print np.mean(result), np.std(result)


    

In [ ]: