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Introduction

RxDock is a fast and versatile open-source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for high-throughput virtual screening (HTVS) campaigns and binding mode prediction studies.

RxDock is mainly written in C++ and accessory scripts and programs are written in C++, Perl or Python languages.

Documentation

This documentation describes the code that makes up RxDock, a part of which is the application programming interface (API).

This documentation does not describe the use of RxDock's command-line interface (CLI), the preparation of the input files, or the post-processing options available for the output files. For usage instructions, please see the Getting started guide, the User guide, and the Reference manual.

While intended for developers, this documentation also does not describe how to format the code, customize the build system, use the version control software, write the documentation and tests for the code, or test the code changes using existing tests. These topics are, among others, covered in the Developer guide.