There's a bit more to it than that. If you're developing a SMARTS for a
particular type of group, you can run it against a large file and see the
false hits and false non-hits quickly and revise your SMARTS accordingly.
And as you say, it is also available.
Dave
On Fri, 10 Mar 2017 at 20:53, Peter S. Shenkin <shen...@gmail.com> wrote:
> Sounds like Daylight's "depictmatch", unfortunately no longer available on
> line....
>
> -P.
>
> On Fri, Mar 10, 2017 at 1:28 PM, David Cosgrove <
> davidacosgrov...@gmail.com> wrote:
>
> 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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>
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http://cozchemix.co.uk
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