ORGLIST: Cahn-Ingold-Prelog Tests?

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From: Rzepa, Henry (h.rzepa$##$ic.ac.uk)
Date: Mon Jul 02 2001 - 12:19:09 EDT


Does anyone know of any collection of 3D molecule coordinates
for molecules with explicit R or S assignment in the CIP conventions?
As with most conventions, several programs claim to implement them,
but its almost certainly a 90:10, 99:1 or other partial implementation.
There are of course many "difficult" cases, and some which are
impossible to assign within the accepted convention.
We need to test the reliability of some of these programs against
"valid" examples.
--

Henry Rzepa. +44 (0)20 7594 5774 (Office) +44 (0870) 132-3747 (eFax)
Dept. Chemistry, Imperial College, London, SW7 2AY, UK.
http://www.ch.ic.ac.uk/rzepa/




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