Bob and Phil,
Two responses here.
Bob, Because I completely forgot about that option! Now that we have both JMSE
and Jmol on each text page, that's the logical thing to do.
Phil, "Unique" SMILES in JSME is an option that must be set. BUT, and it's a
big BUT, this does not work for stereo SMILES - just non-stereo SMILES. There
may have been a recent change in this, but I don't think so.
Otis
--
Otis Rothenberger
o...@chemagic.com
http://chemagic.com
On Jan 21, 2014, at 3:13 PM, Philip Bays <pb...@saintmarys.edu> wrote:
> Bob:
> As I recall, several years ago you wrote the java applet to compare -smiles
> strings. The issue for me before that came along was that drawing a
> structure in JME could result in more than one “correct” smiles string,
> depending on how it was drawn, particularly in regards to stereochemistry.
> (Sorry for that sentence!!) I do not know if that is still an issue or not,
> but would like to know.
>
>
> On Jan 21, 2014, at 3:06 PM, Robert Hanson <hans...@stolaf.edu> wrote:
>
>> Why not just use Jmol's SMILES and SMARTS matching? Certainly there is no
>> need to go get an InChIkey for that, right? Just match the JME or Jmol
>> structure with a representative SMILES string or with each other's SMILES
>> string. Why the interest in InChI or InChIKey?
>
> Philip Bays
> Emeritus Professor of Chemistry
> Saint Mary's College
> Notre Dame, IN 46556
> pb...@saintmarys.edu
>
>
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