Skip to content

KyllenD/ProtoCaller

 
 

Repository files navigation

ProtoCaller

About

ProtoCaller is a Python library which enables controlled automation of relative protein-ligand binding free energy calculations in GROMACS. ProtoCaller uses a variety of tools to automate the free energy calculation process, such as: Biopython, BioSimSpace, CHARMM-GUI, (optionally) Modeller, Open Babel, ParmEd, PDB2PQR, pdbfixer, RDKit.

ProtoCaller can be run on both Linux and macOS. Installation is easy and performed through Conda. Please check the other sections for further information.

Installation

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

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

The newest version (1.2.0) is highly recommended due to recent database overhauls in the Protein Data Bank.

Getting Started

Full docstring documentation can be found here. There are also a few examples which you can run to see how ProtoCaller works.

About

Full automation of relative protein-ligand binding free energy calculations in GROMACS

Resources

License

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages

  • Python 100.0%