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 <[email protected]> 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
[email protected]
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