Hi,
I notice that you have defined the five-membered ring SMARTS with aromatic
atoms, I’ve sometimes found unexpected behaviour with the definition of
aromatic systems with small heterocyclic rings, especially if tautomeric forms
are possible.
Cheers,
Chris
Dr Chris Swain BA MA (Cantab) PhD CChem FRSC
Macs in Chemistry
sw...@mac.com
http://www.macinchem.org
>
> Message: 2
> Date: Tue, 29 Mar 2016 10:41:57 +0000
> From: Gravestock David GBJH <david.gravest...@syngenta.com>
> Subject: [Open Babel] SMARTS question
> To: "openbabel-discuss@lists.sourceforge.net"
> <openbabel-discuss@lists.sourceforge.net>
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>
> Good day,
>
> I wonder if somebody could please help me with the construction of a SMARTS
> query.
>
> I am trying to search for compounds that have a five-membered ring attached
> to the para- position of an unsubstituted pyridine ring.
>
> I have tried the following SMARTS expression:
>
> [c1ccncc1]-!:aaaa-!:[r5]
>
> However when I ran this SMARTS pattern it doesn't appear to be bringing back
> the expected structures.
>
> I was also not sure how to specify explicit hydrogen atoms on the pyridine
> ring in the SMARTS expression.
>
> I wonder if you could please help me with this query? What is the best way
> to construct the necessary SMARTS?
>
> Best regards,
> David
> ______________________________________________________________________________
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