I have put any aromatic atom there. It depends on you. What you want.
SymbolSymbol nameAtomic property requirementsDefault
* wildcard any atom (no default)
a aromatic aromatic (no default)
A aliphatic aliphatic (no default)
On Tue, Mar 29, 2016 at 3:37 PM David Hall <li...@cowsandmilk.net> wrote:
> I’m confused by why there is -!:aaaa
>
> Your description suggests this to me:
>
> [cH]1[cH]n[cH][cH]c1[r5]
>
> It at least looks nice on
> http://smartsview.zbh.uni-hamburg.de/smartsview/calculate?method=get
>
>
> On Mar 29, 2016, at 6:33 AM, 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
>
> ______________________________________________________________________________
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>
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