Hi Noel,
thanks for the clarification, but I made a mistake when reading the docs.
I had tried obabel with the command-line option "aS" to see if it would make a
difference and write a chiral canonical SMILES, but it didn't work. So I've tried passing
that option to the in my script like this:
Hi Stefano,
This is documented in the "0D structures" section: "if you wish to identify
additional stereocenters whose stereo configuration is unspecified, ...then
you may wish to trigger perception." The reason we don't do this by default
is simply for speed.
Regards,
Noel
On Mon, 12 Oct 2020 a
Hi,
I've found a solution that works, so I'm posting it here for posterity.
By forcing mol.SetChiralityPerceived(False) right after reading the molecule I
can get the proper behavior restored:
(3.1.0)
0 True IsChiral()
0 True HasTetrahedralStereo()
I think I can see why this can make
