Jason,
Thanks! I just thought of that for a 6-membered ring. A 5-membered
ring would be [a]1[a][a][a][a]1.
Hmmm... I was thinking of using "r" to specify a ring, but I don't think
that would be necessary. Correct?
Regards,
Jim Metz
-----Original Message-----
From: Jason Biggs <jasondbi...@gmail.com>
To: James T. Metz <jamestm...@aol.com>
Cc: RDKit Discuss <rdkit-discuss@lists.sourceforge.net>
Sent: Wed, Sep 20, 2017 8:36 pm
Subject: Re: [Rdkit-discuss] SMARTS for heteroaromatic rings?
if you don't care what type of atom it is, just that it's aromatic, you should
use [a],
so [a]1[a][a][a][a][a]1 would match any 6-membered aromatic ring
Jason Biggs
On Wed, Sep 20, 2017 at 7:57 PM, James T. Metz via Rdkit-discuss
<rdkit-discuss@lists.sourceforge.net> wrote:
Hello,
I would like to write a SMARTS that will match all of the individual atoms
in all possible heteroaromatic rings. Does anyone know of an elegant,
compact way to do this?
If one SMARTS will not work, I can concatenate SMARTS using
a vertical pipe, "|", as I proposed in an earlier message in this forum.
I am (perhaps) expecting SMARTS something like
[c]1[c][n][c][c]1
etc
[c]1[c][c][c][c][c]1
[c]1[c][n][c][c][c]1
etc.
Perhaps there is a very elegant way to specify the possible
patterns. I can't think of a way to do it, other than exhaustive
enumeration.
Any ideas?
Regards,
Jim Metz
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