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. 

Related Posts