The Docking Toolkit library provides a facility for docking and scoring molecules in the context of a protein active site.
The following basic functionalities are available:
The aim of this manual is to familiarize the user with the Docking Toolkit functionalities, however, it does not provide explanations of basic OEChem classes and functions. Therefore reading the OEChem manual beforehand is highly recommended.
To include OpenEye libraries in a C++ program the appropriate header files must be included at compile time. All OpenEye libraries require that the openeye.h header file is included first. Then additional OpenEye libraries can be included, for example, the Docking TK library:
#include "openeye.h" #include "oedocking.h"
Every OpenEye library resides in its own C++ namespace. It is often useful to use the following idiom to produce shorter, more readable code:
using namespace OEDocking;
Since the Docking TK‘s objects and functions have unique names, there is little chance to have a name clash with this particular idiom. Posit functionality also resides in the OEDocking namespace.
To compile the example programs, edit the CXX = line in each Makefile. The CXX variable must point to the location of the compiler on your system that is equivalent to the compiler used to make the distribution. If the distribution was made with the native compiler for the system then this variable should already be set correctly. Once this has been updated, type make in the openeye/toolkits/examples directory to build the examples. Several of the example programs require the text2hex program that resides in this directory; therefore, this program needs to be built before running make in the subdirectories. (Running make in the openeye/toolkits/examples directory first will take care of this.)