Hi
Will the recursive SMARTS [$(C-C),$(N-N)] not do the job?
I'd parse this in English as 'an atom which is EITHER an aliphatic carbon
singly bonded to an aliphatic carbon OR an aliphatic nitrogen singly bonded
to an aliphatic nitrogen'.
Regards,
Chris Earnshaw
On 19 September 2017 at 15:01, James T. Metz via Rdkit-discuss <
rdkit-discuss@lists.sourceforge.net> wrote:
> Dante,
>
> Yes. In principle, if one can figure out all of the possible
> undesired cross
> matches.
>
> Since my goal is to do this in RDkit and generate groups of atoms
> that match, perhaps one approach is to simply use multiple RDkit pattern
> matching statements (with multiple SMARTS), generate the groups of atoms,
> then combine the lists, removing identical groups.
>
> Hmmm... Is there a more straightforward (elegant) solution?
>
> Regards,
> Jim Metz
>
>
>
> -----Original Message-----
> From: Dante <dante.esgrimi...@gmail.com>
> To: James T. Metz <jamestm...@aol.com>
> Cc: RDKit Discuss <rdkit-discuss@lists.sourceforge.net>
> Sent: Tue, Sep 19, 2017 8:45 am
> Subject: Re: [Rdkit-discuss] single SMARTS for two patterns with Boolean OR
>
> Hi Jim,
>
> Could you use the 'NOT' logical operator (!) in combination with recursive
> SMARTS to eliminate the cross-matches?
>
> Cheers,
>
> Dante
>
> On Tue, Sep 19, 2017 at 9:13 AM, James T. Metz via Rdkit-discuss <
> rdkit-discuss@lists.sourceforge.net> wrote:
>
> Hello,
>
> Is it possible to write a single SMARTS for two separate patterns involving
> a Boolean OR?
>
> For example, I want to write a single SMARTS that can match the
> patterns of
>
> [C]-[C]
>
> or
>
> [N]-[N]
>
> I realize that I could write something like
>
> [C,N]-[C,N]
>
> but that would also match "cross" patterns such as
>
> CN and NC which I don't want.
>
> I have tried to write
>
> ([C]-[C]), ([N\-[N]) but I have not been able to get that syntax or
> related
> expressions (variations of parentheses, brackets, etc) to work.
>
> Hence, if someone knows how to combine separate SMARTS expressions into
> a single expression with a Boolean OR, I would be grateful. Thank you.
>
> Regards,
> Jim Metz
>
>
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
>
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
>
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
