Hi,
I am trying to find all rings system within a molecule using findAllRings (from
the ringserach module). This went well and I have a list of all rings found. My
problem is when I want to get smiles from each ring within the list, I found no
methods to do so (I am a beginer with CDK).
Do you have an idea of how to get smiles from the ring ?
here the procedure i am using:
1. RingSet = findAllRings(molecule)
2. sort(RingSet)
3. ringAtomContainers = getAllAtomContainers(RingSet)
ringAtomContainers is a list containing all the rings within the molecule. Can
I do something like this:
for ring in ringAtomContainers : createSmiles(ring)
Thanks,
Aziz
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