Molecular Drawing code in RDKit

Using RDKit and Ipython notebook is useful for interactive coding.
User can check molecules directly in notebook
It can not only one molecule but also list of molecules. If user want to draw molecules as grid image, MolsToGridImage method is good choice.
Also the method highlight atoms.
Example is following.

from rdkit import Chem
from rdkit.Chem import rdBase
from rdkit.Chem import Draw
from rdkit.Chem.Draw import IPythonConsole
from rdkit import RDConfig
import os
sdf = Chem.SDMolSupplier(  os.path.join(RDConfig.RDDocsDir, 'Book/data/cdk2.sdf'))
mols = [  m for m in sdf ]
core = Chem.MolFromSmiles( 'c1ncc2nc[nH]c2n1' )
img = Draw.MolsToGridImage( mols, molsPerRow=3, highlightAtomLists=[ mol.GetSubstructMatch(core) for mol in mols], useSVG=True )

img returns following image.

User can set Highlight atoms for each molecules. I think it’s very flexible for development.


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