Hi Christian,
Here's a relatively straightforward bit of code that returns the fused ring
systems in a molecule:
https://gist.github.com/greglandrum/de1751a42b3cae54011041dd67ae7415
Does that help?
-greg
On Wed, Aug 15, 2018 at 1:34 PM Ribeaud, Christian (Ext) <
christian.ribe...@novartis.com> wrote:
> Hi,
>
> I've found this message, dated back to 2010:
>
> > https://sourceforge.net/p/rdkit/mailman/message/25494231/
>
> I am looking for ring systems count for a given molecule. Is that possible
> with RDKit?
> It seems that OpenEye is having such functionality:
>
> >
> https://docs.eyesopen.com/toolkits/cookbook/python/cheminfo/ringperception.html
>
> One concrete example would be:
>
> # Diazepam (https://pubchem.ncbi.nlm.nih.gov/compound/diazepam#section=Top
> )
> smi = "CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3"
> mol = Chem.MolFromSmiles(smi)
> assert rdMolDescriptors.CalcNumRings(mol) == 3
> assert <some-computation-for-ring-systems> == 2
> # Naphthalene
> smi = "C1=CC=C2C=CC=CC2=C1"
> mol = Chem.MolFromSmiles(smi)
> assert rdMolDescriptors.CalcNumRings(mol) == 2
> assert <some-computation-for-ring-systems> == 1
>
> Thanks for your time and any help.
> Regards,
>
> christian
> --
> Christian Ribeaud
> Software Engineer (External)
> NIBR / WSJ-310.5.17
> Novartis Campus
> CH-4056 Basel
>
>
>
>
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