Bob,
This is for basic Web textbook stuff, so real structures are not a problem.
I'm just using the ChemSpider InChI service:
http://www.chemspider.com/InChI.asmx
For SMILES to InChI by GET they have not required a security token up to this
point in time. SMILES to InChI and InChIKey is the big issue for us:
1) With InChI, you can really do some nice searches.
2) With InChIkey, we can do grading of JSME structure and JSmol model questions
on interactive pages.
Not having to interrupt these if Resolver is down is a nice feature.
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.com
On Jan 21, 2014, at 11:39 AM, Robert Hanson <[email protected]> wrote:
> that switching sounds good for real (known) structures.
>
> Q: How are you accessing chem spider? Is the idea there that you have a
> registration key used only by your server?
>
>
> On Tue, Jan 21, 2014 at 10:38 AM, Otis Rothenberger <[email protected]>
> wrote:
> Bob and Pino
>
>>
>> Possibly. At least for known compounds. Does this fail gracefully?
>>
>
> NIST fails gracefully because they return a data not found graphic image.
> I've never encountered a NIST server down issue, so I'm not sure what happens
> there.
>
> The biggest problem with SMILES to InChI is server down with response
> dependent on serve request timeout - i.e. dead air. That's where the page
> locking gets to be a problem.
>
> I'm trying to set things up so that an InChI server down at Resolver
> automatically switches over to ChemSpider. I have that under control client
> side, but not server side. On the client side, I do a very quick AJAX touch
> on Resolver after page loading. If Resolver does not respond in 5 seconds, I
> switch to ChemSpider. I played around with some time intervals, and 5 seconds
> seems OK. I've had some good opportunities to test this recently!
>
>> x = script("show chemical cas") // but produces a list
>
>
> I get a list also in some situations. The trick is to sort them and use the
> lowest numerical value. For simple compounds, the NIST hit rate is pretty
> good.
>
> All in all, the approach works fairly well even though it is a limited
> database. Of course, our interest is fairly simple molecules.
>
> Otis
>
> --
> Otis Rothenberger
> [email protected]
> http://chemagic.com
>
>
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>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
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