Installation

The most recent code and data can be installed directly from GitHub with:

git clone git+https://github.com/kjappelbaum/mofdscribe.git
cd mofdscribe
pip install -e .

If you want to use all utilities, you can use the all extra: pip install -e ".[all]"

We depend on many other external tools. Currently, you need to manually install these dependencies (due to pending merges for conda-recipies):

# RASPA and Zeo++ (if you want to use energy grid/Henry coefficient and pore descriptors)
conda install -c conda-forge raspa2 zeopp-lsmo

# cgal dependency for moltda (if you want to use persistent-homology based features)
# on some systems, you might need to replace this with sudo apt-get install libcgal-dev or brew install cgal
conda install -c conda-forge cgal dionysus

# openbabel dependency for moffragmentor (if you want to use SBU-centered features)
conda install -c conda-forge openbabel