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
---
Uh! Wow!
Awesome news!!
Good work ;-)
--
Dr. Soeren Wacker
Centre For Molecular Simulation, BI # 547
The University of Calgary
2500 University Drive (NW)
Calgary, Alberta
Canada, T2N 1N4
Tel.: ++1 (403) 210 7860
Email: swac...@ucalgary.ca
From: Greg Landrum [gr
I tried that. I was able to compile rdkit, apparently just by typing
conda build boost
conda build rdkit
but, when I use that build I get
from rdkit import rdBase
> ImportError: libboost_python.so.1.54.0: cannot open shared object file: No
> such file or directory
strange thing is, that anac
I believe you need to install the version of the rdkit you just built in
your conda environment with conda install and make sure that environment is
active.
It looks like it's finding a different build. You can confirm this by doing:
python -c 'import rdkit;print(rdkit.__file__)'
and looking at t
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
wrote:
> Hello RDKiters,
>
> I'd like someh
