We’ve released Lomap 2.0 on conda-forge. Lomap is a useful tool for creating atom mappings between two lignand molecules, and we’ve taken responsibility for maintaining it, since it was no longer actively developed by the academic team that created it (David Mobley’s group at University of California, Irvine).
Keep up with the latest about OpenFreeEnergy.
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.