Transformato is a package that helps to set up relative alchemical free energy calculations of small molecules with a common core scaffold, either for solvation free energy¹ or binding free energy² estimates. The package is designed to be used with output generated by CHARMM-GUI.

transformato can be easily installed from conda-forge:

conda install transformato -c conda-forge

⚠️ When installing from conda-forge, lone-pairs are not supported! ‼️

for lone-pair support install transformato directly from github following this instructions

For more information on how to use transformato please visit the documentation

• Marcus Wieder [email protected] (University of Vienna)
• Johannes Karwounopoulos [email protected] (University of Vienna)

©️ 2022, Marcus Wieder, Johannes Karwounopoulos, Stefan Boresch

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.