notebook.community

Edit and run



In [ ]:

    
from rmgpy.molecule import Molecule
from rmgpy.molecule.resonance import generateAromaticResonanceStructures
from rmgpy.molecule.kekulize import kekulize

from IPython.display import display
import cProfile



In [ ]:

    
mol = Molecule(SMILES='C1=CC2=CC=C3C=CC4=CC=C5C=CC6=CC=C1C1=C2C3=C4C5=C61')
display(mol)
arom = generateAromaticResonanceStructures(mol)[0]
display(arom)
cProfile.run('kekulize(arom)', sort=2)
display(arom)



In [ ]: