Hi Yoel,
On Tue, Dec 3, 2013 at 7:44 PM, Yoel <yoe...@gmail.com> wrote:
> Hum! I’m pretty confident with what I know but the issue here is that
> you answer isn’t contributing to clarifying the question. The question
> is how to we determine the chirality of a centre regardless of how you
> may choose to represent it at a later point. And this problem
> inevitable will come down to applying the CIP rules. Do you disagree
> with that?
>
In addition to what Geoff said, I'll add this. You're distinguishing the
chirality from the representation, but in fact CIF rules are only useful
for the purpose of a representation. CIF allows you to say "R" or "S".
SMILES rules allow you to say "@" or "@@". A 3D file format doesn't need
concepts like R/S or @/@@ because the stereo configuration is specified by
the coordinates.
The concept of "chiral" is separate from representation. A chiral
molecule's mirror image is different from the molecule. But the concept of
"chirality" only applies to representations -- usually lexical or
mathematical (graph) representations. So to ask, "how do we determine the
chirality of a centre regardless of the representation?" doesn't even make
sense.
Cheers,
Craig
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