Hi,
I'm not 100% sure what you're asking for.
If you are looking for double bond stereochemistry, you can do something
like this:
In [9]: mol = Chem.MolFromSmiles('F/C=C/C=CF')
In [10]: for b in mol.GetBonds():
if b.GetBondType()==Chem.BondType.DOUBLE:
print b.GetIdx(),b.GetStereo()
....:
1 STEREOE
3 STEREONONE
Is that what you mean?
-greg
On Mon, Mar 23, 2015 at 1:23 PM, Jose Manuel Gally <
jose-manuel.ga...@univ-orleans.fr> wrote:
> Dear rdkitters,
>
> I was wondering if someone knew a way of detecting unassigned stereobonds?
> I looked for something similar to FindMolChiralCenters(mol,
> includeUnassigned=True), but couldn't find anything.
>
> For example this snippet :
>
> from rdkit import Chem
> mol = Chem.MolFromSmiles('FC=CF')
> bonds = mol.GetBonds()
> for b in bonds:
> print b.GetStereo()
>
> gives me the following output...
>
> STEREONONE
> STEREONONE
> STEREONONE
>
>
> ...whereas I would like something like this :
>
> STEREONONE
> STEREOANY
> STEREONONE
>
> Thank you for your help!
>
> Cheers,
> Jose Manuel Gally
>
>
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