murdock 0.10.2

A molecular docking framework.

Murdock is a Python package for the development and testing of automated molecular docking solutions. It has been developed as a convenient and efficient platform to implement new search algorithms, scoring functions, multi-step docking workflows and other features on a reliable platform, test them quickly and use the rich output to analyse advantages, disadvantages and issues of a new method. In addition, Murdock comes with a set of end-user scripts and presets, so that it can be used by anyone solemly to obtain scientific data, for which only a basic knowledge of command-line tools is required.

Note

Murdock is developed in the Pisabarro Lab at the BIOTEC, TU Dresden. We use it as a platform to develop a docking method for Glycosaminoglycan-Protein complexes. Hence, all search and scoring methods implemented have primarily been optimized and tested on these systems.

Warning

The current Murdock version and (especially) its documentation are at an alpha stage. The software is not yet ready for production.

Please refer to the documentation to get started.