ProtoCaller

About

Fully automates high-throughput relative protein-ligand binding free energy calculations

This tool uses a variety of tools to automate the free energy calculation process.

Installation

This package is distributed via Conda. To install it, run the following command:

conda install -c conda-forge -c omnia -c michellab -c essexlab protocaller

The development version can be installed with this command (use with caution):

conda install -c conda-forge -c omnia -c michellab -c essexlab/label/dev protocaller

Getting Started

There are a few examples which you can find either in the examples/ subfolder or in the "Examples" section of the documentation which you can run to see how ProtoCaller works.