We’re proud to announce the very first public alpha release of OpenFE! This release focused on developing our model for a network of ligands for alchemical transformation, including identifying which atoms are mutating between ligands as well as visualizing the transformation.
We plan to release as we develop, in order to give the community access to our code as soon as possible, and elicit early feedback.
If you have conda installed, you can install OpenFE with the command:
conda install -c conda-forge openfe. You can find more details about this
release in the release notes on
GitHub.