Brian's solution is obviously better (shorter, uses less functions) than
mine. (Although mine assumes that you want atoms that are part of
_exactly_ two rings, not atoms that are part of _at least_ two rings as
Brian's does. Probably Brian's solution is what you want but worth noting.)
CF
On Tue, Apr 11, 2017 at 1:03 PM, Brian Kelley <fustiga...@gmail.com> wrote:
> You are so close!
>
> >>> from rdkit import Chem
>
> >>> m = Chem.MolFromSmiles("C1CC12CCC2")
>
> >>> for atom in m.GetAtoms():
>
> ... if atom.IsInRingSize(3) and atom.IsInRingSize(4): print atom.GetIdx()
>
> ...
>
> 2
>
> >>>
>
> Cheers,
> Brian
>
> On Tue, Apr 11, 2017 at 1:38 PM, Jonathan Saboury <jsab...@gmail.com>
> wrote:
>
>> Hello All,
>>
>> I'm trying to make a function to check if a mol has an atom that is part
>> of two small rings (3 or 4 atoms). Using GetRingInfo()/NumAtomRings() I can
>> find out how many ring systems each atom is in, but not the details of the
>> rings. atom.IsInRingSize(size) returns a bool so I couldn't use that. I'm
>> using the python api.
>>
>> Any suggestions? Thanks!
>>
>> - Jonathan
>>
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