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
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.