transformato
Tool for setting up relative binding free energies
Tool for setting up relative binding free energies
To install this package, run one of the following:
Transformato is a tool that creates files for mutating one ligand into another (relative binding free energy). The created files are used to run MD simulations and calculate the resulting free energy differences.
Summary
Tool for setting up relative binding free energies
Last Updated
Jan 14, 2025 at 09:08
License
MIT
Total Downloads
4.5K
Version Downloads
816
Supported Platforms
Documentation
https://wiederm.github.io/transformato/