As described it cannot be done using SMARTS. Every query atom in a SMARTS
pattern must correspond to a single real atom in a molecule. This is true
even for [*] which matches exactly one atom (not like the regular
expression *).
You'll have to do it in code, or else use a different query language
I wonder if anybody could please help me construct a specific SMARTS pattern.
I want to describe the following general compound where Ch = chain of
indeterminate length (i.e. non-ring linker) and Rn = ring linker (any size
ring, aliphatic or aromatic).
[cid:image001.png@01D26FD8.55441530]
I ha
Hi,
I think Noel’s suggestion is correct.
I use SMARTSviewer to work out SMARTS queries.
http://smartsview.zbh.uni-hamburg.de <http://smartsview.zbh.uni-hamburg.de/>
Cheers
Chris
>
> Message: 2
> Date: Mon, 12 Sep 2016 10:01:10 +0100
> From: "Noel O'Boyle"
&
Sorry - just reread your question. The correct solution is to specify the
heavy atom valence of the carbonyl carbon rather than adding in an
additional smarts atom. This avoids any potential problems with implicit
versus explicit hydrogens, for example, as well as being more efficient to
match. I f
Does [!#1] work?
On 12 September 2016 at 09:23, Gravestock David GBJH <
david.gravest...@syngenta.com> wrote:
> Good day,
>
>
>
> I wonder if somebody could help me with the construction of a SMARTS
> pattern?
>
>
>
> How does one specify a non-hydrogen atom? For example, when I use
> [CH3]C([!H
Good day,
I wonder if somebody could help me with the construction of a SMARTS pattern?
How does one specify a non-hydrogen atom? For example, when I use
[CH3]C([!H])=O to specify the generalised molecule below where A = any
non-hydrogen atom I don't get back the correct results.
[cid:image00
On Mar 29, 2016, at 12:41 PM, Gravestock David GBJH wrote:
> 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]-!:-!:[r5]
There is an excell
) PhD CChem FRSC
Macs in Chemistry
sw...@mac.com
http://www.macinchem.org
>
> Message: 2
> Date: Tue, 29 Mar 2016 10:41:57 +
> From: Gravestock David GBJH
> Subject: [Open Babel] SMARTS question
> To: "openbabel-discuss@lists.sourceforge.net
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]-!:-!:[
