(or by means of an optional argument.... :-) )
-P.
Sent from a cell phone. Please forgive brvty and m1St@kes.
On Feb 26, 2017 00:36, "Greg Landrum" <greg.land...@gmail.com> wrote:
>
>
> 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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