From: Stefan Kuhn <stefan.kuhn@un...> - 2006-02-08 14:07:21
> Well, look at it from this point of view. The atoms in the AtomContaine=
> are not in a fixed order, so can be mixed up during the AtomContainer's
> life. So, it you want to make a chiral SMILES again, you no longer know=
> I'm not sure how how chiral SMILES are created right now, but if they u=
> IAtom.getParity(), that is wrong.
It does not. It uses the visual information from the AtomContainer, this =
wedge bonds and coordinates. It follows the daylight tutorial in this
Stefan Kuhn M. A.
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
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