the simple alchemistry test set
alchemtest is a collection of test datasets for alchemical free energy calculations. The datasets come from a variety of software packages, primarily molecular dynamics engines, and are used as the test set for alchemlyb. The package is standalone, however, and can be used for any purpose.
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Hashes for alchemtest-0.6.0-py2.py3-none-any.whl