BAC2

Binding Affinity Calculator 2, a ground up rewrite of the BAC tool intended to unify and simplify the maintenance and use of the tool, and provide a platform on which new functionality can be built.

Getting Started

These instructions will get you a copy of the project up and running on your local machine for development and testing purposes.

Prerequisites

You will need Python 3.6 or higher. Using a conda environment is the easiest way to go.

Installing

You need to clone this repository and run

pip install BAC2/

Authors

• Kristof Farkas-Pall
• Dave W. Wright
• Stefan Zasada
• Fouad Husseini

See also the list of contributors who participated in this project.

License

This project is licensed under the Apache License - see the LICENSE.md file for details

Structure of this project

• bac - code
  • build - build layer API top level directory
  • present - present layer API top level directory
  • simulate - simulate layer API top level directory
  • remote - execution of simulation on remote servers
• client - client code
• docs - documentation