rDOCK

rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids.

Bundle

This fork of rDock adds changes that allow it to run as a part of Quantori DockingFactory. The head project of DockingFactory is DockingFactory Bundle. Other projects that are also parts of the bundle are:

• DockingFactory
• DockingInterface
• Vina
• QVina 2
• Smina

Build

BACKGROUND

rDock is written in C++ and makes heavy use of the C++ Standard Template Library (STL). All source code is compiled into a single shared library (libRbt.so). The executables are light-weight command-line applications linked with libRbt.so.

rDock should compile on the majority of Unix/Linux platforms with little or no modification. However, only the following combinations have been thoroughly tested:

openSUSE 32 and 64 bits. Ubuntu 32 and 64 bits.

• Both with compiler versions higher than 3.3.

PREREQUISITES:

Make sure you have the following packages installed:

• gcc GNU C compiler (or your preferred C compiler)
• g++ GNU C++ compiler (or your preferred C++ compiler)
• make
• popt Command-line argument processing (run-time)
• popt-devel Command-line argument processing (compile-time)
• cppunit C++ unit testing framework (port of JUnit)
• cppunit-devel C++ unit testing framework (port of JUnit)

After installing these dependencies, please follow the following steps:

BASIC BUILD INSTRUCTIONS:

Step 1) BUILD

• Change current directory to build folder:

$ cd rDock_2021.1_src/build

And run, either:

$ make linux-g++           #for 32-bit build with g++ compiler
$ make linux-g++-64        #for 64-bit build with g++ compiler

If wish to use a different compiler/architecture combination, or if you wish to change the compiler flags, see below.

The built libraries and executables are copied to their run-time locations (../lib and ../bin) as part of Step 1.

Step 2) TEST

$ make test                #Runs rDock unit tests

If the test has succeed, you are done, enjoy using rDock! Otherwise, please check your dependencies and all the previous commands or go to Support Section in the webpage (http://rdock.sourceforge.net) to ask for help.

Step 3) INSTALL

You can either run rDock directly from the build location initial testing), or install the binaries and data files to a new location.

Set the necessary environmental variables for running rDock in the command line. (for example, in a bash shell):

$ export RBT_ROOT=/path/to/rDock/installation/
$ export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$RBT_ROOT/lib
$ export PATH=$PATH:$RBT_ROOT/bin

OTHER MAKE TARGETS

make src_dist Creates source distribution

make clean Removes all intermediate build files

make distclean Also removes installed libs and exes in ../lib and ../bin

License

rDock is released under GNU Lesser General Public License, Version 3