I want to get SVG image for some compound:
import cairo
from rdkit import Chem
import StringIO
from rdkit.Chem.Draw import cairoCanvas
imageData = StringIO.StringIO()
surf = cairo.SVGSurface(imageData,200,200)
ctx = cairo.Context(surf)
mol =
Hi Michal,
you're going to kick yourself. ;-)
On Wed, Feb 12, 2014 at 4:06 PM, Michał Nowotka mmm...@gmail.com wrote:
I want to get SVG image for some compound:
import cairo
from rdkit import Chem
import StringIO
from rdkit.Chem.Draw import cairoCanvas
imageData =
Hi,
If any atoms specified in a reaction happen to form a ring, RDKit will break it
open:
rxn =
AllChem.ReactionFromSmarts('[C:1][C:2][O:3][C:4][C:5][C:1][C:2][C:3][C:4][C:5]')
mol = Chem.MolFromSmiles('C1CCOC1')
prod = rxn.RunReactants((mol,))[0][0]
Chem.MolToSmiles(prod)
Dear Greg et al,
I was wondering if the only binary dependency on boost is
boost::regex used in SLN reader/writer?
If that is the case would it be possible to ifdef this code with a flag - I
never
had a need to use SLN but compiling the correct version of boost::regex and
caring around
associated
Hi Igor,
On Wed, Feb 12, 2014 at 4:42 PM, Igor Filippov igor.v.filip...@gmail.comwrote:
Dear Greg et al,
I was wondering if the only binary dependency on boost is
boost::regex used in SLN reader/writer?
If that is the case would it be possible to ifdef this code with a flag -
I never
had
Fantastic!
You're ahead of the curve as always!
Igor
On Wed, Feb 12, 2014 at 10:55 AM, Greg Landrum greg.land...@gmail.comwrote:
Hi Igor,
On Wed, Feb 12, 2014 at 4:42 PM, Igor Filippov
igor.v.filip...@gmail.comwrote:
Dear Greg et al,
I was wondering if the only binary dependency on
Yes, I forgot, but only it this example, not in real code. Corrected code
still returns empty svg:
import cairo
from rdkit import Chem
import StringIO
from rdkit.Chem.Draw import cairoCanvas
imageData = StringIO.StringIO()
surf = cairo.SVGSurface(imageData,200,200)
ctx = cairo.Context(surf)
mol
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