Christian,
I believe this was a bug fix where smarts chirality wasn't respected with
dummy atoms. We fixed this during an investigation about r-group
decomposition, basically stereo cores were behaving oddly.
Brian Kelley
> On Jun 22, 2016, at 10:30 AM, Kramer, Christian
> wrote:
>
>
Hi Andrew and Greg,
thanks a lot for the quick replies.
I tested Greg's suggested solution, and it works ... but only with the
RDKit version 2016.03.1. With Version 2015.09.2, I still get the wrong
stereochemistry after fragmentation (maybe relevant for people working with
older versions).
Bests
On Jun 21, 2016, at 5:26 PM, Greg Landrum wrote:
> Because chirality is represented relative to the ordering of the bonds around
> an atom, it's pretty difficult to do this if you want to actually break and
> add bonds on your own. This would probably be somewhat easier if there were
> an RWMol.
Boy is the list busy today. I love it! :-)
Because chirality is represented relative to the ordering of the bonds
around an atom, it's pretty difficult to do this if you want to actually
break and add bonds on your own. This would probably be somewhat easier if
there were an RWMol.ReplaceBond() me
Hi RDKitters,
I am having trouble with chirality conservation during fragmentation of
molecules. Is there a simple way of preserving chirality during splits on
chiral atoms? Am I missing a simple function? Andrew has brought this topic
has come up on the mailing list before, but so far there has n
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