Re: [Rdkit-discuss] Varying ring size substructure match.

[Wim D. <wim...@gm...>]

Hi,
i'm not sure if i understand the question perfectly, so apologies if the
below is behind the point. i think in general, for analysis like this it is
better to make use of rdkit's SSSR functionality and then use the ring
information in the way required for your purpose. this tends to be much
more flexible and natural.

however, here is a smarts pattern that matches both naphthalene and
azulene, as both of them are aromatic and are are a ten-membered ring plus
a single additional closure
```patt=Chem.MolFromSmarts("c1ccccccccc1")
n=Chem.MolFromSmiles("c12ccccc1cccc2")
a=Chem.MolFromSmiles("c12cccc1ccccc2")
print(n.HasSubstructMatch(patt),a.HasSubstructMatch(patt))```
this results in True True

another way is to explicitly enumerate the possible ringsizes you are
willing to consider in the SMARTS:
[r3,r4,r5,r6,r7,r8,r9,r10]1[r3,r4,r5,r6,r7,r8,r9,r10][r3,r4,r5,r6,r7,r8,r9,r10][r3,r4,r5,r6,r7,r8,r9,r10][r3,r4,r5,r6,r7,r8,r9,r10][r3,r4,r5,r6,r7,r8,r9,r10][r3,r4,r5,r6,r7,r8,r9,r10][r3,r4,r5,r6,r7,r8,r9,r10][r3,r4,r5,r6,r7,r8,r9,r10][r3,r4,r5,r6,r7,r8,r9,r10]1
as you can see this is much more ugly, but it's able to capture cases such
as c1cc2c1c3c2c1c3cc1.

best wishes
wim

On Sun, Aug 20, 2023 at 5:34 PM Eduardo Mayo <edu...@gm...>
wrote:

> Hello,
>
> I hope you are all doing well. I'm looking for a smart pattern that can
> match rings of different sizes at the same time. The intention is to match
> something like naphthalene and azulene with the same pattern. Is that
> possible?
>
> Best,
> Eduardo
> _______________________________________________
> Rdkit-discuss mailing list
> Rdk...@li...
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>