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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

and add:

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:

#!bash
source ~/.bashrc
cd $RDBASE
mkdir build
cd build
cmake ..
make
make install

If cmake or boost is not installed (because XCode is messed up) -> you can run

brew install cmake
brew install boost --with-python

to install cmake and boost

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

Again this should complete without error.

Install pkg-config

brew install pkg-config

install openbabel

brew install open-babel

should be found in /usr/local/bin/babel. If it's not, sym-link it too that file so WONKA can find it.

Now lets get the WONKA code:

#!bash
cd ~/
git clone https://abradley@bitbucket.org/abradley/wonka.git CHOC

Finally pull down the current database

#!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

Open a browser and load up 127.0.0.1:8000 and you have a working version of WONKA.