Here's an idea IF you can provide a reference compound with known R/S
stereochemistry assignments. That, I think, would mean that it is in a
database somewhere (such as NCI)
Jmol can compare two SMILES strings or a SMILES string and a molecule or two
molecules and distinguish stereoisomers and can certainly compare individual
centers for chiral similarity. Then it's just a matter of checking
individual stereocenters for similarity between the model of interest and
the reference compound.
Or do you need to do this de novo -- for any possible structure?
Rich, you say:
"I have the luxury of having access to non-commercial proprietary software
to do this"
Can you tell us what that means? You have proprietary software that
implements full CIP analysis? Or what sort of limitations does that have?
Bob
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