Axel,
You need to use a SMARTS query:
q = Chem.MolFromSmarts("[CR0][CR0][CR0]")
Have a look at http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html
Steve
On 29 June 2018 at 08:04, Axel Pahl <[email protected]> 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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