Greetings everyone,
I use Ubuntu 14.04.4 LTS and first I tried to install RDkit through Conda.
After getting a strange segmentation fault when invoking USRCAT functions
that imported scipy, I managed to fix it by installing accelerate libraries:
conda install accelerate
However, in order to use RDkit from my own programs, I 'll have to install
every python package I need inside the rdkit environment that I created
("my-rdkit-env"), which is tedious and disk space consuming. Therefore I 'd
prefer to use the Ubuntu repository RDkit version. So I did:
sudo apt-get install python-rdkit librdkit1 rdkit-data
But python2.7 cannot find it:
from rdkit import Chem
> ImportError: No module named rdkit
So my questions are, do I also need to set the environment variables
RDBASE,
LD_LIBRARY_PATH and
PYTHONPATH in order to run RDkit? In that case how should I set
LD_LIBRARY_PATH,
since there is no lib/ folder in the installation directory?
$ ll /usr/lib/python2.7/dist-packages/rdkit/
> total 1096
> drwxr-xr-x 2 root root 4096 ott 19 00:34 Avalon
> drwxr-xr-x 17 root root 4096 ott 19 00:34 Chem
> drwxr-xr-x 3 root root 4096 ott 19 00:34 DataManip
> drwxr-xr-x 2 root root 4096 ott 19 00:34 DataStructs
> drwxr-xr-x 3 root root 4096 ott 19 00:34 Dbase
> drwxr-xr-x 2 root root 4096 ott 19 00:34 DistanceGeometry
> -rw-r--r-- 1 root root 436 nov 2 2013 epydoc.config
> drwxr-xr-x 2 root root 4096 ott 19 00:34 ForceField
> drwxr-xr-x 2 root root 4096 ott 19 00:34 Geometry
> -rw-r--r-- 1 root root 0 nov 2 2013 __init__.py
> -rw-r--r-- 1 root root 137 ott 19 00:34 __init__.pyc
> drwxr-xr-x 2 root root 4096 ott 19 00:34 Logger
> drwxr-xr-x 16 root root 4096 ott 19 00:34 ML
> drwxr-xr-x 2 root root 4096 ott 19 00:34 Numerics
> -rw-r--r-- 1 root root 1000464 dic 29 2013 rdBase.so
> -rw-r--r-- 1 root root 2049 nov 2 2013 RDConfig.py
> -rw-r--r-- 1 root root 2026 ott 19 00:34 RDConfig.pyc
> -rw-r--r-- 1 root root 1536 nov 2 2013 RDLogger.py
> -rw-r--r-- 1 root root 2654 ott 19 00:34 RDLogger.pyc
> -rw-r--r-- 1 root root 394 dic 29 2013 RDPaths.py
> -rw-r--r-- 1 root root 463 ott 19 00:34 RDPaths.pyc
> -rw-r--r-- 1 root root 803 nov 2 2013 RDRandom.py
> -rw-r--r-- 1 root root 680 ott 19 00:34 RDRandom.pyc
> drwxr-xr-x 2 root root 4096 ott 19 00:34 SimDivFilters
> drwxr-xr-x 15 root root 4096 ott 19 00:34 sping
> -rw-r--r-- 1 root root 5737 nov 2 2013 TestRunner.py
> -rw-r--r-- 1 root root 5029 ott 19 00:34 TestRunner.pyc
> drwxr-xr-x 2 root root 4096 ott 19 00:34 utils
> drwxr-xr-x 3 root root 4096 ott 19 00:34 VLib
Thanks in advance for any advice.
Thomas
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, SlashDot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
