[BlueObelisk-discuss] SMARTS visualisation

[Christoph Steinbeck]

Dear all,

just wanted to point you attention to a nice piece of work by Karen Schomburg in the Rarey group in Hamburg.
She developed a way to visualise SMARTS.
Unfortunately, it is not free as in speech, but it *is* free as in beer.

http://www.smartsview.de

It can be used in a programmatic way:

http://www.smartsview.de/home/auto_retrieving

Cheers,

Chris

--
Dr. Christoph Steinbeck
Head of Chemoinformatics and Metabolism
European Bioinformatics Institute (EBI)
Wellcome Trust Genome Campus
Hinxton, Cambridge CB10 1SD UK
Phone [phone]


What is man but that lofty spirit - that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..

[Egon Willighagen]

On Wed, Oct 5, 2011 at 11:55 AM, Christoph Steinbeck

Post by Christoph Steinbeck
just wanted to point you attention to a nice piece of work by Karen Schomburg in the Rarey group in Hamburg.
She developed a way to visualise SMARTS.
Unfortunately, it is not free as in speech, but it *is* free as in beer.
http://www.smartsview.de

I think it actually makes in interesting student project... with the
new JChemPaint design, this is most certainly doable in a few months
for at least the more common SMARTS 'atom types'...

Egon

[Peter Murray-Rust]

Post by Christoph Steinbeck
Dear all,
just wanted to point you attention to a nice piece of work by Karen
Schomburg in the Rarey group in Hamburg.
She developed a way to visualise SMARTS.
Unfortunately, it is not free as in speech, but it *is* free as in beer.
http://www.smartsview.de
http://www.smartsview.de/home/auto_retrieving
Cheers,

Note that they also store your queries ("for debugging"). This could be
technically used also for using queries to analyse what the community is
asking (this is common in commercial search engines). It's anyway something
we should worry about for any online service - the user is giving the searc
engine a lot of useful data.

P.