Thanks Greg!
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2015-01-30 4:30 GMT+01:00 Greg Landrum <greg.land...@gmail.com>:
> 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 <mac...@wojcikowski.pl
> > 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
>> mac...@wojcikowski.pl
>>
>>
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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/
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