INSTALL.md

Installation details

Set up a python environment using (ana)conda (tested with Linux & Mac)

# Build a dedicated python 3.6 environment
conda create --name pyenv python=3.6

# Activate the newly created environment
source activate pyenv  # For Linux and Mac OSs

# Install needed mandatory libraries
conda install --yes --channel rdkit rdkit
conda install --yes --channel anaconda graphviz
conda install --yes pandas lxml cairo  # cairo for compound depictions
yes | pip install graphviz pydotplus image

# Rdkit issue with picture generation
# conda install --channel rdkit cairocffi (might be not necessary)

Install graphviz binaries

• For ubuntu:

  apt-get install graphviz
  

• For Mac OS (using HomeBrew):

  brew install graphviz
  

  # Or one can try (not tested)
  # brew install graphviz --with-bindings --with-freetype --with-librsvg --with-pangocairo
  

  Reconfigure graphviz if needed:

  sudo dot -c