Not supported, although the framework is in place for someone to write
the code to do so...
On 15 January 2013 16:09, Nick Vandewiele <nick.vandewi...@ugent.be> wrote:
> Hi,
>
>
>
> Can OpenBabel perceive tetrahedral centers in allenic compounds? How can I
> know whether OB has found stereogenic units in these types of compounds?
>
> The documentation on stereochemistry suggests that allenic stereocenters can
> be perceived, but I can’t see how.
>
>
>
> E.g. (smiles)
>
> F-C(Cl)=C=C(-Br)-O
>
>
>
> I am accessing OB 2.3.2 through the Java bindings.
>
>
>
> OBConversion c = new OBConversion();
>
> OBMol mol = new OBMol();
>
>
>
> c.SetInFormat("smi");
>
> //c.AddOption("-h");
>
>
>
> OBMol mol = new OBMol();
>
> c.ReadString(mol, "F-C(Cl)=C=C(-Br)-O");
>
>
>
> OBStereoFacade facade3 = new OBStereoFacade(mol);
>
> for(OBBond bond : new OBMolBondIter(mol)){
>
>
> System.out.println(facade3.HasCisTransStereo(bond.GetId()));//false every
> time
>
>
>
> }
>
>
>
> for(OBAtom at: new OBMolAtomIter(mol)){
>
>
> System.out.println(facade3.HasTetrahedralStereo(at.GetId()));//false every
> time
>
> }
>
>
>
>
>
> Thanks in advance,
>
> Nick
>
>
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