Transformato

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.

Installation

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

Usage

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

Maintainers

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

Copyright

©️ 2022, Marcus Wieder, Johannes Karwounopoulos, Stefan Boresch

Acknowledgements

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

Footnotes

1. Wieder, M., Fleck, M., Braunsfeld, B., Boresch, S., J. Comput. Chem. 2022, 1. DOI ↩

2. Karwounopoulos, J., Wieder, M., Boresch, S., Front. Mol. Biosci. 2022, 9, 954638 DOI ↩