AutoDock vs. LigPlot+ vs. PyQtGraph vs. Python Comparison Chart

AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. Over the years, it has been modified and improved to add new functionalities, and multiple engines have been developed. Current distributions of AutoDock consist of two generations of software: AutoDock 4 and AutoDock Vina. More recently, we developed AutoDock-GPU, an accelerated version of AutoDock4 that is hundreds of times faster than the original single-CPU docking code. AutoDock 4 actually consists of two main programs: autodock performs the docking of the ligand to a set of grids describing the target protein; autogrid pre-calculates these grids. In addition to using them for docking, the atomic affinity grids can be visualized. This can help, for example, to guide organic synthetic chemists design better binders.

PyQtGraph is a pure-python graphics and GUI library built on PyQt/PySide and NumPy. It is intended for use in mathematics/scientific/engineering applications. Despite being written entirely in python, the library is very fast due to its heavy leverage of NumPy for number crunching and Qt's GraphicsView framework for fast display. PyQtGraph is distributed under the MIT open-source license. Basic 2D plotting in interactive view boxes. Line and scatter plots. Data can be panned/scaled by mouse. Fast drawing for real-time data display and interaction. Displays most data types (int or float; any bit depth; RGB, RGBA, or luminance). Functions for slicing multidimensional images at arbitrary angles (great for MRI data). Rapid update for video display or real-time interaction. Image display with interactive lookup tables and level control. Mesh rendering with isosurface generation. Interactive viewports rotate/zoom with mouse. Basic 3D scenegraph for easier programming.