Re: [Rdkit-devel] Canonical atom order

[Greg L. <gre...@gm...>]

There's not currently a way to do this. It's pretty easy to add to the
python wrapper though, so I will go ahead and do that.
Here's the github issue:
https://github.com/rdkit/rdkit/issues/421

-greg


On Thu, Jan 29, 2015 at 4:57 PM, Maciek Wójcikowski <ma...@wo...>
wrote:

> Hello RDKiters,
>
> I'd like somehow to get canonical atoms order for RDKit Mol in python. Is
> there a method/hack to get it? I've went though some code on github, but
> cant see any method to get those data in python...
>
> ----
> Pozdrawiam,  |  Best regards,
> Maciek Wójcikowski
> ma...@wo...
>
>
> ------------------------------------------------------------------------------
> Dive into the World of Parallel Programming. The Go Parallel Website,
> sponsored by Intel and developed in partnership with Slashdot Media, is
> your
> hub for all things parallel software development, from weekly thought
> leadership blogs to news, videos, case studies, tutorials and more. Take a
> look and join the conversation now. http://goparallel.sourceforge.net/
> _______________________________________________
> Rdkit-devel mailing list
> Rdk...@li...
> https://lists.sourceforge.net/lists/listinfo/rdkit-devel
>
>