The jar file should be included with the distribution, and should have
access to all of the stereo classes. In fact, Tim did some work
ensuring that this was working just before the release.
You don't need to use Cinfony, but for sure, you can run Cinfony and
use the Java bindings from Python very easily:
from cinfony impory pybel
mol = pybel.readstring("smi", "C[C@](Br)(Cl)I").OBMol
facade = pybel.ob.OBStereoFacade(mol)
print facade.HasTetrahedralStereo(mol.GetAtom(1).GetId()) # False
print facade.HasTetrahedralStereo(mol.GetAtom(2).GetId()) # True
- Noel
On 7 January 2013 16:32, Nick Vandewiele <nick.vandewi...@ugent.be> wrote:
> Hi!
>
>
>
> I wanted to use some openbabel functionality in my java-based code, more
> particularly the stereo-perception algorithm of Razinger, implemented in the
> src/stereo/perception.cpp file.
>
> I am quite interested in this method because I believe it's the only
> implementation of the Razinger algorithm that is around.
>
>
>
> So I looked at the java wrapper "openbabel.jar" on the home page, but I
> couldn't find any classes related to stereochemistry in there. After reading
> through the mailing list, I am aware that previously the code in the stereo
> package was not ported yet.
>
> Could someone update me on the status of the java bindings for the stereo
> functionality in OB?
>
>
>
> Does cinfony maybe provide wrappers for the stereochemistry part of
> openbabel?
>
> Does anyone have creative ideas circumventing this problem?
>
>
>
> regards,
>
>
>
> Nick
>
>
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