On Sat, Feb 25, 2017 at 7:23 PM, John Mayfield <john.wilkinson...@gmail.com>
wrote:

> Is there something that the compute2DCoords() is doing that makes it a
>> dependency for WedgeMolBonds()
>
>
> Yes, calculating 2D coordinates. Look at these two molecules, they are the
> same but the atoms have been positioned differently in 2D and hence the
> wedging needs to be different. Therefore you need 2D coordinates before you
> can (re)assign wedges.
> [image: Inline images 3]
>

John is exactly right here.


> In truth since the two (2D layout and wedging) are dependant I'd probably
> make the layout call the wedging automatically
>

Not a bad idea, but the RDKit doesn't do it since you don't always need the
bond wedging information.

-greg
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