ADFR suite implementation

the ADFR software suite provides a number of software tools for automated docking and peripheral tasks. These tools are implemented using the Python, C++ and C programming languages and a re-usable component philosophy.

To avoid Python packages mismatches we opted to shift ADFR suite with a self-contain Python interpreter that is isolated from the default Python interpreter installed on your computer (except for Windows installations). The ADFR suite Python interpreter can be invoked using the pythonsh script located in $WHERE_YOU_INSTALLED/ADFRsuite-1.0/bin/pythonsh. This folder also contains the other executable shipped with the ADFR suite.

Included Python package developed, extended, or wrapped by us:

these packages are located in $WHERE_YOU_INSTALLED/ADFRsuite-1.0/CCSBpckgs/

Package nameLanguage(s)FunctionalityDependencies
ADFRPythonLigand docking
ADFRccC++AutoDock4 scoring function, Flexibility Tree, Solis Wets local search
AppFrameworkPythonBase class for writing applications
AutoDockToolsPythonLegacy package used by prepare_ligand and prepare_receptor
AutoSitePythonBinding pocket identification
bhtreeCSpatial hashing
DejaVu2PythonOpenGL 3D Viewer with Qt Camera widget
geomutilsPython / C++Geometry utility functions
gleC++OpenGL extrusion library wrapper for Python
mglkeyPythonSoftware keys validation
MolKitPythonLegacy package used by prepare_ligand and prepare_receptor
MolKit2PythonRead/Write/Query moleculesprody, openbabel
mslibCPython wrapper of the MSMS library for computing molecular surfaces
opengltkCPython wrapper of the OpenGL library
PmvAppPythonGeneric molecular visualization application
prodyPythonCCSB version of the ProDy package
PyBabelPythonLegacy package used by prepare_ligand and prepare_receptor
pyglfCPython wrapper for OpenGL fonts
UTpackagesC++Fast iso-contouring and volume rendering
VolumePythonSupport for 3D rectilinear data grids

Included Python package developed, extended, or wrapped by others:

these packages are located in $WHERE_YOU_INSTALLED/ADFRsuite-1.0/lib/python2.7/site-packages/

dateutilextension to datetime1.5-mpl
IPythonImproved Python shell2.2.0
matplotlib2D ploting1.2.0
mmtfcompressed PDB format
nloptlinear optimization2.5.0
numpyNumeric arrays extension1.9.2
openbabelsmall molecules2.4.1
Python Imaging Library
PySidePython wrapper for Qt