Hi,
In the RDKit source, under the 2d drawing code in the c++ part there's the
full source code for a QT program that will run one or more SMARTS patterns
against a set of molecules, split any matches and non-matches into 2
displays side by side and colour the atoms that the SMARTS match. It needs
a bit of persistence to compile and has only been tried on Linux but is
very helpful for writing new SMARTS. If there's interest, when I have a bit
of spare time over the next few weeks I can make sure it's easier to
compile. If you poke about in my website (cozchemix.co.uk) you'll find a
link to my GitHub repo with an earlier version which has been compiled
under Linux recently and has instructions. Sorry not to put links in, I
don't have access to a computer st the moment, just phone.

Cheers,
Dave

On Thu, 9 Mar 2017 at 18:41, Chenyang Shi <cs3...@columbia.edu> wrote:

> Thank you Chris. I found that one too; it is quite convenient to visualize
> both SMARTS and SMILES strings.
>
> On Thu, Mar 9, 2017 at 11:28 AM, Chris Swain <sw...@mac.com> wrote:
>
> I use SMARTSviewer at Univ of Hamburg
>
> http://www.zbh.uni-hamburg.de/en/bioinformatics-server.html
>
> Chris
>
> On 9 Mar 2017, at 17:21, rdkit-discuss-requ...@lists.sourceforge.net
> wrote:
>
> One last question I have is do you guys have convenient online or local
> documents to look up desired SMARTS.
> Greg mentioned $RDBASE/Data/Functional_Group_Hierarchy.txt, which comes
> with the installation of RDKIT.
> Brian suggested daylight website,
> http://www.daylight.com/dayhtml_tutorials/languages/
> smarts/smarts_examples.html, which is a good place as well.
>
> Best,
> Chenyang
>
>
>
>
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-- 
David Cosgrove
Freelance computational chemistry and chemoinformatics developer
http://cozchemix.co.uk
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dictionary content that is easy and intuitive to access. Sign up for an
account today to start using our lexical data to power your apps and
projects. Get started today and enter our developer competition.
http://sdm.link/oxford
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