But Brian's solution won't help Jonathan find atoms that are in two
three-membered or two four-membered rings, which I thought Jonathan also
wanted, based on the wording of the original query.
-P.
On Tue, Apr 11, 2017 at 4:12 PM, Curt Fischer <curt.r.fisc...@gmail.com>
wrote:
> 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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