Prerequisites

Compilers

rDock is supplied as source code, which means that you will have to compile the binary files (run-time libraries and executable programs) before you use them. rDock has been developed largely on the Linux operating systems, most recently with GNU g++ compiler (tested under openSUSE 11.3). The code will almost certainly compile and run under other Linux distributions with little or no modification. For the moment, it has been tested in the latest Ubuntu and openSUSE releases for both 32 and 64 bits system architectures (by November 2013) and compilation was possible without any code modification. However, no other distributions or compilers have been tested extensively to date.

For full production use, you would typically compile rDock on a separate build machine and run the docking calculations on a cluster of compute machines. However, for the purposes of getting started, these instructions assume that you will be compiling rDock and running the initial validation experiments on the same machine.

Required packages

Make sure you have the following packages installed on your machine before you continue. The versions listed are appropriate for openSUSE 11.3; other versions may be required for your particular Linux distribution.

Table 1 Required packages for building and running rDock

Package	Description	Required at	Version
gcc	GNU C compiler	Compile-time	>=3.3.4
g++	GNU C++ compiler	Compile-time	>=3.3.4
gtest	Google’s C++ unit testing framework	Compile-time	>=1.8.0
gtest-devel	Development files for gtest	Compile-time	>=1.8.0