Hi,
I've been using RDkit to draw png files successfully until recently I found
some molecules that it seems to struggle with. I was hoping you could shed
some light on this:
import Chem
from Chem import Draw
mol = Chem.MolFromSmiles(r'O=C/C=C/c1ccccc1')
Draw.MolToImageFile(mol, 'test.png')
Traceback (most recent call last):
File "<pyshell#9>", line 1, in <module>
Draw.MolToImageFile(mol, 'test.png')
File "C:\rdkit\Python\Chem\Draw\__init__.py", line 48, in MolToImageFile
img = MolToImage(mol,size=size,kekulize=kekulize,wedgeBonds=wedgeBonds)
File "C:\rdkit\Python\Chem\Draw\__init__.py", line 39, in MolToImage
AllChem.Compute2DCoords(mol)
RuntimeError: Pre-condition Violation
Draw.MolToImageFile(mol, 'test.png', kekulize=False)
It appears that its the kekulizing that causes it to fail, but I can't
really see why. Maybe this should be filed as a bug?
Thanks,
Peter
