Setting up OOMMPPAA on MacOSX 10.8.5
You will require a functioning version of XCode 5.+
ruby -e "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install)"
sudo easy_install pip
then use pip and homebrew to do the rest
First install matplotlib
brew install freetype brew install libpng brew install ffmpeg # Add more brew formulae so we can install our py libs with brew brew tap samueljohn/python brew tap homebrew/science brew install numpy brew install scipy brew install matplotlib
Then install python modules
sudo pip install nose pyparsing ipython Django==1.5.0 tornado psycopg2 pillow gunicorn django-jfu matplotlib
Now lets make the RDKit
mkdir ~/RDKit cd ~/RDKit git clone https://github.com/rdkit/rdkit.git cd rdkit
Now we want to build on this release of the RDKit.
git checkout dad1e1db5b0045e11972d931a8701c52ea90bb43
Then go into bashrc file
export RDBASE=~/RDKit/rdkit export PYTHONPATH=$RDBASE/lib:$RDBASE:PYTHONPATH export DYLD_LIBRARY_PATH=$RDBASE/lib:$DYLD_LIBRARY_PATH
Now open a new shell and make the RDKit:
source ~/.bashrc cd $RDBASE mkdir build cd build cmake .. make make install
This should have worked. If it hasn't then many helpful suggestions can be found here.
You will also need INCHI support, which is compiled seperately.
cd $RDBASE/External/INCHI-API bash download-inchi.sh cd $RDBASE/build cmake .. -DRDK_BUILD_INCHI_SUPPORT=ON make make install
Again this should complete without error.
brew install pkg-config
brew install open-babel
should be found in /usr/local/bin/babel. If it's not, sym-link it too that file so OOMMPPAA can find it.
Now lets get the OOMMPPAA code:
cd ~/ git clone https://email@example.com/abradley/oommppaa.git CHOC
Finally pull down the current database
wget https://bitbucket.org/abradley/oommppaa/downloads/OOMMPPAA_db.db ~/CHOC/src/WebApp/data/OOMMPPAA_db.db
At this point you can use Tornado as a server. Simply type:
cd ~/CHOC/src/WebApp/ python runtornado.py --port 9001 --address 127.0.0.1
Open a browser and load up 127.0.0.1:9001 and you have a working version of OOMMPPAA.