Bob,
I’m currently putting together a student model kit workbook for the upcoming
BCCE. The process is helping me define a less Resolver dominated approach to
model kit use. I’m not losing interest in Resolver, I just want to lean more on
PubChem.
I currently get my non-stereo inchi’s by having JME load the Jmol extracted
molfile. Then I use the resulting JME non-stereo SMILES to get the the
non-stereo inchi from Resolver or ChemSpider's inchi resolver. I guess I could
now simply strip the stereo part of the inchi.js string, but I don’t know
enough about inchi structure. Is it as simple as that? My original thought was
to send inchi.js JME’s 2D molfile.
My long term goal is to have users run locally, but Internet connected. That
may seem strange, but the speed of running locally is nice. Internet
connectivity is only for database stuff. So from my limited small molecule
prospective, this new inchi development is really nice. For the workbook and
most basic classroom usage, I only need the Internet for PubChem, Google, NIST,
and NMRDB.ORG <http://nmrdb.org/>.
By the way, I can even run locally on an iPad - no Apple jail breaking required.
Otis
--
Otis Rothenberger
o...@chemagic.org
http://chemagic.org
> On Mar 10, 2016, at 10:37 AM, Robert Hanson <hans...@stolaf.edu> wrote:
>
>
>
> On Thu, Mar 10, 2016 at 9:12 AM, Otis Rothenberger <osrot...@icloud.com
> <mailto:osrot...@icloud.com>> wrote:
> Bob,
>
> Very nice, thanks!
>
> I still have a problem on first load, and I assume this has to do with the
> async load of inchi.js.
>
> Just make sure you do not automatically call for an inchi. Make sure it is a
> user action.
>
> PubChem is an excellent source for these, and PubChem is the default model
> load in the model kit.
>
> Sure, as long as you have a short list of them, I guess.
> Structure-from-IUPAC-name is only available at NCI, I believe.
>
>
> I don’t want to put the weight of inchi.js on/in the model kit, so my plan is
> to load a separate tab via a “Load Inchi Resolver” button. I’ll then have the
> model kit “talk” to this tab/window via a local storage call back system -
> i.e. addEventListener. With this approach, inchi.js should have plenty of
> time to finish its load before it’s called into use, at least I hope so.
>
>
> that's a great idea. Or, you could certainly dynamically load it. I have not
> tried that.
>
> For reasons that I won’t go into here, non-stereo inchi’s are important to me
> - more so than stereo inchi's. With this inchi.js addition, I potentially
> have this all on board in the browser:
>
>
> I do not know the way to get nonstereo InChIs -- or is it just that you clip
> off the last part?
>
> Bob
> ------------------------------------------------------------------------------
> Transform Data into Opportunity.
> Accelerate data analysis in your applications with
> Intel Data Analytics Acceleration Library.
> Click to learn more.
> http://pubads.g.doubleclick.net/gampad/clk?id=278785111&iu=/4140_______________________________________________
> Jmol-users mailing list
> Jmol-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/jmol-users
------------------------------------------------------------------------------
Transform Data into Opportunity.
Accelerate data analysis in your applications with
Intel Data Analytics Acceleration Library.
Click to learn more.
http://pubads.g.doubleclick.net/gampad/clk?id=278785111&iu=/4140
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
