The excellent MayChemTools has been updated
MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs.
The new release includes
o OpenFECalculateAbsoluteHydrationFreeEnergy.py
o OpenFECalculatePartialCharges.py
o OpenFECalculateRelativeBindingFreeEnergy.py
o OpenFECalculateRelativeHydrationFreeEnergy.py
o OpenFEGenerateLigandNetwork.py
These scripts rely on the availability of OpenFE, along with associated packages such as OpenMM and OpenFF, in your environment.
