Dockerfile-rdkit

# Docker file that installs docker container with rdkit, ipython notebook and matplotlib
#
# rename this file to "Dockerfile"
# build with: sudo docker build -t rdkit .
# run with: sudo docker run rdkit 
# port 8888 gets mapped to another port. Find it with: sudo docker ps
# point your browser to mapped port

FROM ubuntu
# Add universe repository
RUN echo "deb http://archive.ubuntu.com/ubuntu precise universe " >> /etc/apt/sources.list
RUN apt-get update
RUN apt-get upgrade -y

RUN apt-get install -y language-pack-en

ENV LANGUAGE en_US.UTF-8
ENV LANG en_US.UTF-8
ENV LC_ALL en_US.UTF-8

RUN locale-gen en_US.UTF-8
RUN dpkg-reconfigure locales

# Install rdkit, ipython notebook, matplotlib
RUN apt-get install -y python-rdkit librdkit1 rdkit-data
RUN apt-get install -y ipython-notebook
RUN apt-get install -y python-matplotlib

# Exposes default ipython notebook port
EXPOSE 8888

# What to run
CMD ipython notebook --pylab=inline --ip=*