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 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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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
least, I couldn't find any boost package in the osx repository last time I
checked), they caused some confusion because the rdkit recipe doesn't
specify a version for the boost package, and version 1.57.0 is by default
installed because it's more recent than the version we build locally.

When executed, the boost recipe from the rdkit github repository should
have built boost 1.56.0 (you could probably find the package in the local
channel at ./Programme/anaconda/conda-bld/linux-64), but the rdkit build
probably used boost version 1.57.0 (based on the info from your last
message it most likely did so when testing the rdkit package and in
istalling it into envs/rdkit-env). I tried building the rdkit with the
boost package provided by anaconda in a couple of linux environments and it
worked ok for me, so in principle I think it could work for you too.

But I have no explanation for the reference to boost 1.54.0. Is there any
boost package matching that version and installed as part of the system
linux distribution?

Best,
Riccardo



On Fri, Jan 30, 2015 at 12:09 AM, Soren Wacker swac...@ucalgary.ca wrote:

 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 anaconda build 1.57 version... 1.54 does not exist
 on my system.

 ./Programme/anaconda/envs/rdkit-env/lib/libboost_python.so
 ./Programme/anaconda/envs/rdkit-env/lib/libboost_python.so.1.57.0
 ./Programme/anaconda/envs/_test/lib/libboost_python.so
 ./Programme/anaconda/envs/_test/lib/libboost_python.so.1.57.0
 ./Programme/anaconda/pkgs/boost-1.57.0-0/lib/libboost_python.so
 ./Programme/anaconda/pkgs/boost-1.57.0-0/lib/libboost_python.so.1.57.0

 kind regards
 Soren

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