AdjustQueryParameters might also be worth looking into:
http://www.rdkit.org/Python_Docs/rdkit.Chem.rdmolops.AdjustQueryParameters-class.html
This may not do exactly what you want, but it’s pretty close. And adding
“ring matches ring only” would be pretty easy to add
-greg
On Sat, 30 Jun 2018 at 10:44, Axel Pahl <axelp...@gmx.de> wrote:
> Paolo,
>
> thanks a lot for this solution, I am going to use that.
> Also, TIL that ^ is Python's XOR operator. Thanks for that, too ;-) !
>
> Kind regards,
> Axel
>
> On 29.06.2018 10:49, Paolo Tosco wrote:
>
> Dear Axel,
>
> what about this:
>
> https://gist.github.com/ptosco/26af473fc1f3129878ca86cb070afe3a
> Cheers,
> p.
>
> On 06/29/18 08:04, Axel Pahl wrote:
>
> Dear all,
>
> my google-fu is failing is me.
> Is it possible in substructure searches to have chain atoms NOT match ring
> atoms?
>
> In essence, I would like the following example query for n-propane in
> cyclo-hexane to return False (currently it is returning True):
>
> mol = Chem.MolFromSmiles("C1CCCCC1")
> q = Chem.MolFromSmiles("CCC")
> print(mol.HasSubstructMatch(q)) # ==> True
>
> Many thanks in advance for your help.
>
> Kind regards,
> Axel
>
>
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