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 I can now import rdBase, however it seems to be outdated?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. It is my old version that complains about not finding libboost_python.so.1.54.0 Why is there still no function rdkit.version()? I have seen such discussion from 4 years ago. Such a function would be really useful sometimes. Especially, if you have no internet connection to find out that you have to look at rdBase.rdkitVersion or if you know that, but cannot load rdBase, like in my case. It is not even possible to grep the version apparently, since rdBase is a binary file. How can I find out the version then?? For example the function dkit.Chem.Descriptors.fr_Al_COO is not present. Now, my old version is messed up, and I cannot use the new version :-( kind regards Sören ________________________________________ From: Soren Wacker [swac...@ucalgary.ca] Sent: Friday, January 30, 2015 12:26 PM To: Riccardo Vianello Cc: RDKit Developers List; Greg Landrum Subject: Re: [Rdkit-devel] Install RDKit 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 that did not work. rdBase was still complaining that it could not find it. What is about the env. variables LD_LIBRARY_PATH and RDBASE ? I pointed them to RDBASE=.../anaconda/pkgs/rdkit-2014.09.2-np19py27_0/lib/python2.7/site-packages/rdkit and LD_LIBRARY_PATH=$RDBASE/lib is that right? Do I have to activate an anaconda enviroment before I can use it?? kind regards Sören -- 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: Riccardo Vianello [riccardo.viane...@gmail.com] Sent: Friday, January 30, 2015 4:44 AM To: Soren Wacker Cc: Greg Landrum; RDKit Developers List Subject: Re: [Rdkit-devel] Install RDKit 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<mailto: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 ------------------------------------------------------------------------------ Dive into the World of Parallel Programming. 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Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ Rdkit-devel mailing list Rdkit-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-devel ------------------------------------------------------------------------------ Dive into the World of Parallel Programming. The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ Rdkit-devel mailing list Rdkit-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-devel
