Hi Dimitri,
glad to hear that you found a solution that works for you.
In case you were still interested, here is a way to perceive CIP
chirality based on the atom parity flags as read from the SDF atom
block, in the absence of information in the bond block:
https://gist.github.com/ptosco/ab668ad5c35875d8c47e0e6be9e37e79#file-set_chirality_from_atom_parity_flags-ipynb
Cheers,
p.
On 10/09/2016 22:40, Dimitri Maziuk wrote:
On 09/10/2016 04:34 PM, David Cosgrove wrote:
...
Also, the atoms in a molecule should have the property _CIPRank set, you
might be able to do something with that.
Possibly, but since the non-typo'ed function seems to do the trick,
that's good enough for me.
Thanks
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