Please read back in the discussion Henry,
I've linked multiple comparisons - and am planning on doing a more
comprehensive one for the next ACS (I'll add Gaussview to the list).
ChemDraw's is more advanced than ChemDoodle's. CIP should not be used for
finding stereocenters, canonicalizing, or comparing (matching) - as said
before *InChI does not, should not, and will never include or need a CIP
implementation*.
John
On 12 April 2017 at 14:11, Rzepa, Henry S <h.rz...@imperial.ac.uk> wrote:
> Can I ask a more general question? Quite a number of codes, including
> various commercial, <claim> to detect and assign CIP. Three that I use
> are Gaussview, ChemDraw and ChemDoodle. There are I am sure many others.
> I presume InChI in the stereochemical layer might have a go as well (?)
>
> Rarely declared however are the heuristics behind such detection, and in
> particular how the “difficult” cases are handled. Might we assume caveat
> emptor when it comes to all these codes? I suppose one should really test
> them against each other?
>
> I am sure Jmol when its entry into this fold is mature will compete with
> the best of them, but how many of these other codes have been tested
> against proper validation sets and the results reported?
>
> Henry Rzepa, http://orcid.org/0000-0002-8635-8390
>
>
>
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