Hi Noel,
that did the trick, indeed.
Is that worth opening a bug report?
Thanks a lot,
S
On 11/20/2014 01:37 PM, Noel O'Boyle wrote:
> The incantation is print
> facade.GetTetrahedralStereo(idx-1).GetConfig().specified
>
> I imagine that Tim intended that IsSpecified() calls this, but this
> was
The incantation is print
facade.GetTetrahedralStereo(idx-1).GetConfig().specified
I imagine that Tim intended that IsSpecified() calls this, but this
was never done.
- Noel
On 20 November 2014 20:37, Stefano Forli wrote:
> Hi,
>
> I'm trying to find a robust method to identify if chirality is s
Hi,
I'm trying to find a robust method to identify if chirality is specified or not
in a
molecule, i.e.:
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O (yes)
OCC1OC(O)C(O)C(O)C1O (no)
I've tried OBAtom.HasChiralitySpecified() (even if deprecated) and
OBTetrahedralStereo.IsSpecified(), but none o
