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
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