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#Setting up WONKA on MacOSX 10.8.5
You will require a functioning version of XCode 5.+
https://developer.apple.com/xcode/
install homebrew
ruby -e "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install)"
install pip
sudo easy_install pip
then use pip and homebrew to do the rest
First install matplotlib
brew install freetype brew install libpng brew install ffmpeg # Add more brew formulae so we can install our py libs with brew brew tap homebrew/science brew install numpy brew link numpy brew install homebrew/science/scipy brew install homebrew/science/matplotlib brew install postgresql
Then install python modules
sudo pip install nose pyparsing ipython Django==1.5.0 tornado psycopg2 pillow gunicorn django-jfu matplotlib south djutils
Now lets make the RDKit
#!bash mkdir ~/RDKit cd ~/RDKit git clone https://github.com/rdkit/rdkit.git
Then go into bashrc file
vim ~/.bashrc
export RDBASE=~/RDKit/rdkit export PYTHONPATH=$RDBASE/lib:$RDBASE:PYTHONPATH export DYLD_LIBRARY_PATH=$RDBASE/lib:$DYLD_LIBRARY_PATH
#!bash source ~/.bashrc cd $RDBASE mkdir build cd build cmake .. make make install
brew install cmake brew install boost --with-python
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.
#!bash cd $RDBASE/External/INCHI-API bash download-inchi.sh cd $RDBASE/build cmake .. -DRDK_BUILD_INCHI_SUPPORT=ON make make install
Install pkg-config
brew install pkg-config
install openbabel
brew install open-babel
Now lets get the WONKA code:
#!bash cd ~/ git clone https://abradley@bitbucket.org/abradley/wonka.git CHOC
#!bash cd ~/CHOC/src/WebApp/data/ wget https://bitbucket.org/abradley/wonka/downloads/wonka_db
At this point you can use Tornado as a server. Simply type:
#!python cd ~/CHOC/src/WebApp/ ipython djangorun.py runserver
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