Bob,
Jmol SMILES produced [2H] for deuterium, which is correct. Resolver does
the same. Unfortunately, Jmol Find and Compare don't seem to be able to
work with this. I'm guessing that a user application side change would
fix this, but I know you have strong feelings about work arounds. Two
questions:
1) Is user side replacement of [2H] with [D] prior to a Compare or Find
a work around in your book?
2) Would it even work? It works for the following for the S isomer.
var x="br...@h]([D])Br";var y = x.Find("SMILES","BrC[C@@H](Br)[D]");echo @y
br...@h]([D])Br = Jmol
BrC[C@@H](Br)[D]") = Resolver
Otis
--
Otis Rothenberger
chemagic.com
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