This repository contains code for generating the figures in the manuscript Earthmover-Based Manifold Learning for Analyzing Molecular Conformation Spaces by Nathan Zelesko, Amit Moscovich, Joe Kileel, and Amit Singer.
If you have the prerequsities, you can simply run './produce_all_figures.py' to generate the figures in the paper. This will take a few hours.
- Python 3 with SciPy and scikit-learn. I recommend the Anaconda python distribution.
- The PyWavelets package (included in Anaconda)
- The mrcfile Python module, to install it run
pip install mrcfile.