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
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