Bob,
A while back you modified Jmol SMILES and COMPARE so that coordination
compounds involving square planar and octahedral would generate SMILES that
could me distinguished by Jmol compare.
This all works quite well, there is an interesting exception. If you use our
square planar template on the virtual model kit to make either XeHHYY, the
resulting SMILES does not reflect stereochemisty. If, however, you do the same
thing with deuterium, the stereochemisry IS reflected in the SMILES.
Bug or inherent behavior of H replace in modelkitmode?
Otis
--
Otis Rothenberger
o...@chemagic.com
http://chemagic.com
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