Re: [Rdkit-discuss] how to install rdkit systemwide on Ubuntu 12.04

[Riccardo V. <ric...@gm...>]

Hi Michał,

On Thu, Nov 8, 2012 at 6:21 PM, Michał Nowotka <mm...@gm...> wrote:
> I would like to install rdkit in such a way, I don't have to append anything
> to LD_LIBRARY_PATH.

I'm not a Ubuntu user so I don't know/remember the details, but I
think RDKit deb distribution packages for Ubuntu are periodically made
available by one of the users, you might want to search the web and/or
the mailing list archives about this possibility.

If you still want to install rdkit from sources, passing
-DRDK_INSTALL_INTREE=OFF to cmake should cause the libraries to be
installed in the standard locations under ${CMAKE_INSTALL_PREFIX}
(defaults to /usr/local on UNIX) and the python bindings to be
installed inside the system site-packages directory.

A basic recipe could be something like the following:

$ wget http://sourceforge.net/projects/rdkit/files/rdkit/Q3_2012/RDKit_2012_09_1.tgz/download
$ tar zxvf RDKit_2012_09_1.tgz
$ cd RDKit_2012_09_1
$ cmake -DRDK_INSTALL_INTREE=OFF
-DCMAKE_INSTALL_PREFIX=/your/installation/prefix .
$ make
$ RDBASE=$PWD PYTHONPATH=$PWD LD_LIBRARY_PATH=$PWD/lib make test
$ make install # as root (if required by the install prefix)

please notice that running the build inside the source tree is
required if you want to execute the test before installing.

If you are building for x86_64 and need the libraries to be installed
under e.g. ${CMAKE_INSTALL_PREFIX}/lib64 instead of
${CMAKE_INSTALL_PREFIX}/lib also pass -DLIB_SUFFIX=64 (additional
build options are available, please see the wiki at
http://code.google.com/p/rdkit/wiki/BuildingWithCmake and the main
CMakeLists.txt file).

if you are fine with the default install prefix, setting it on the
cmake command line is not necessary, but  you may want to perform a
couple of installations locally to your home directory just to make
sure that everything is built and installed as desired.

Since upgrading and/or uninstalling a large library that was installed
from sources into the standard locations as described above is not
usually fun I sometimes found it more convenient to install RDKit
under /opt/rdkit and use ld.so.conf to avoid the need for
LD_LIBRARY_PATH.

HTH,

Best regards,
Riccardo