Hi Zoltan, we need sample code showing what you are doing and what the results are to be able to diagnose this and help
Best, -greg On Wed, 25 Sep 2019 at 14:35, Zoltan Takacs <zozo...@gmail.com> wrote: > Dear RDkitters, > > I am playing around with the assignstereochemistry function and I am > getting confused. If I change the numbering of the atoms but not their > coordinates (for example switch to canonical numbering) I get a different > answer. In fact it only seems to work right when I switch to canonical > numbering with openbabel. > > What rules does the function follow? Is there any role played by the > numbering of atoms? Do they have to be numbered in any special way for > example the groups need to follow each other when assigning CIP priority? > > Thanks > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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