Re: [Rdkit-devel] Install RDKit

2015-01-30 Thread Soren Wacker
OK, there was a problem with the environment variables. I can now import rdBase, however it seems to be outdated? I would like to find out my old version. I went to the location of my old version. imported rdkit and -to find out the version- I have to import rdBase first... which did not work.

Re: [Rdkit-devel] Install RDKit

2015-01-30 Thread Soren Wacker
No, there is no boost 1.54 on my system. I have a 1.57. Apparently, that was build by conda. I have found a ./anaconda/conda-bld/linux-64/boost-1.56.0-py27_0.tar.bz2 but no anaconda/pkgs/boost-1.56... only 1.57. I tried to generate a symbolic link from the 1.57 version to the 1.54 file, but th

Re: [Rdkit-devel] Install RDKit

2015-01-30 Thread Riccardo Vianello
Hi Soren, until recently, boost packages were not provided by the anaconda distribution, and this is basically the reason we provide recipes to build boost too. When a few weeks ago boost packages targeting version 1.57.0 have been added to the conda default channels (for linux and windows at leas

Re: [Rdkit-devel] Canonical atom order

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