Re: [Rdkit-discuss] SDF and FindMolChiralCenters()

[Dimitri M. <dm...@bm...>]

On 09/10/2016 05:20 PM, Paolo Tosco wrote:

> https://gist.github.com/ptosco/ab668ad5c35875d8c47e0e6be9e37e79#file-set_chirality_from_atom_parity_flags-ipynb

Nice. I do have 3D SDFs, that is part of the reason I'm going though
this exercise, but looking at 2D SDF for PubChem's L-alanine, they do
have atom parity set even though there's no 3D coordinates. So I'll
probably go with your solution instead of TagsFromStructure b/c it'll
work for both 2D and 3D MOL files.

(elif p == 3 -> rdkit.Chem.rdchem.ChiralType.CHI_UNSPECIFIED, of course)

-- 
Dimitri Maziuk
Programmer/sysadmin
BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu