

In [2]:

    
from rdkit import Chem



In [3]:

    
m = Chem.MolFromSmiles('Cc1ccccc1')



In [4]:

    
m









    Out[4]:





<rdkit.Chem.rdchem.Mol at 0x7fe1754a4c10>



In [5]:

    
Chem.Kekulize(m)



In [6]:

    
Chem.MolToSmiles(m,kekuleSmiles=True)









    Out[6]:





'CC1=CC=CC=C1'



In [7]:

    
from rdkit.Chem import Draw



In [8]:

    
fig = Draw.MolToMPL(m)



In [9]:

    
fig









    Out[9]:





<matplotlib.figure.Figure at 0x7fe17266a390>



In [10]:

    
%matplotlib inline



In [11]:

    
fig









    Out[11]:



In [14]:

    
m2 = Chem.MolFromSmiles('C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl')
fig2 = Draw.MolToMPL(m2)



In [ ]:

How did we get here

conda install -c https://conda.binstar.org/rdkit rdkit

from rdkit import Chem
from rdkit.Chem import Draw



In [ ]: