Hi David,
Do you expect something like this?:
c1(a22)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,
>
>
>
>
If we take following SMARTS.
c1ccncc1--[r5]
First of all [r5] defines the property of a single atom. It doesn't define
5 member ring. If you define property for one atom, why not for other 4?
Another point,
It will attach 5 membered ring to the meta position of N in pyridine ring.
OR You shou
As David has pointed out from you description you don't need the ''.
Might be a typo but wanted to say
[c1ccncc1]-!:-!:[r5]
Is not valid SMILES, you've put the whole ring inside a single atom, it
should be.
c1ccncc1-!:-!:[r5]
Also, '-!:' is the same as '-' since in SMARTS a single
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 wrote:
> I’m confused by why
I’m confused by why there is -!:
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
> wrote:
>
> Good day,
>
> I wonder if s
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]-!:-!:[
