Hi David,
Do you expect something like this?:
c1(a2aaaa2)ccncc1
You may check the result of SMARTS pattern in SMARTSviewer (
http://smartsview.zbh.uni-hamburg.de/).
I hope it helps.
On Tue, Mar 29, 2016 at 3:08 PM Gravestock David GBJH <
david.gravest...@syngenta.com> wrote:
> 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
>
>
> ______________________________________________________________________________
> David Gravestock, Ph.D.
>
> Chemical Indexing Unit, Syngenta, Jealott's Hill International Research
> Centre, Bracknell, Berkshire, RG42 6EY, United Kingdom
> Room 113, Building 170 | ( +44 (0)1344 414314 | *
> david.gravest...@syngenta.com | URL http://www.syngenta.com
>
> BT MeetMe Participant Code: 15349511# | BT Global Access:
> http://www.btconferencing.com/syngenta/globalaccess/
>
>
> ______________________________________________________________________________
>
>
>
> [image: cid:image001.gif@01CC6979.5085FF60] [image:
> cid:image002.png@01CC6979.5085FF60]
>
>
> ------------------------------
>
> *Syngenta Limited, Registered in England No 2710846;Registered Office :
> Syngenta Limited, European Regional Centre, Priestley Road, Surrey Research
> Park, Guildford, Surrey, GU2 7YH, United Kingdom*
> ------------------------------
> *This message may contain confidential information. If you are not the
> designated recipient, please notify the sender immediately, and delete the
> original and any copies. Any use of the message by you is prohibited.*
>
> ------------------------------------------------------------------------------
> Transform Data into Opportunity.
> Accelerate data analysis in your applications with
> Intel Data Analytics Acceleration Library.
> Click to learn more.
> http://pubads.g.doubleclick.net/gampad/clk?id=278785471&iu=/4140
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
--
Regards,
Dr. Hitesh Patel
Post-Doctoral Fellow,
Technische Universität Dortmund,
Chemische Biologie,
Otto-Hahn-Straße 6,
44227, Dortmund,
Germany
Room: C1-05-181
Work: 0231 755-4740
Mob.: +49 (0)176 5544 6467
Website: http://www.hiteshpatel379.com/
Email: hitesh.pa...@tu-dortmund.de
------------------------------------------------------------------------------
Transform Data into Opportunity.
Accelerate data analysis in your applications with
Intel Data Analytics Acceleration Library.
Click to learn more.
http://pubads.g.doubleclick.net/gampad/clk?id=278785471&iu=/4140
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
