Great. Thanks.
I suspected that would be the case, but just wanted to be sure I
wasn't missing anything.
On Tue, Jul 14, 2020 at 9:42 AM Greg Landrum wrote:
> Hi Tim,
>
> Yes, you need to set the property manually if you would like the chiral
> flag to be set in the mol file.
>
> The code
Hi Tim,
Yes, you need to set the property manually if you would like the chiral
flag to be set in the mol file.
The code behaves this way because otherwise it would need to guess what the
user intended (as well as how they interpret/use the chiral flag).
-greg
On Mon, Jul 13, 2020 at 1:28 PM
I've noticed that when writing a 3D molfile that has been generated by
RDKit (in my case using AllChem.EmbedMolecule) and has chirality present
that the chiral flag is not set. At least it is not always set, I can't be
exactly sure. My exact scenario is to read a chiral SMILES, convert to 3D
using
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