Otis, have you noticed any performance issues with the InChI add-on? I ask
because when I was debugging it, I noticed that it was using a 16.5MB
integer array. I'm guessing that's the program's working heap space. Pretty
impressive.
On Thu, Mar 10, 2016 at 11:51 AM, Robert Hanson <hans...@stolaf.edu> wrote:
>
>
> On Thu, Mar 10, 2016 at 10:33 AM, Otis Rothenberger <osrot...@icloud.com>
> wrote:
>
>> Bob,
>>
>> 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?
>>
>
> Sort of. They didn't make this trivial:
>
>
> https://en.wikipedia.org/wiki/International_Chemical_Identifier#Format_and_layers
>
>
> Bob
>
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department 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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