DIMPLE - automated refinement and ligand screening
DIMPLE is a pipeline created primarily to process crystals that contain a known protein and possibly a ligand bound to this protein. But in principle can be used with any model.
In the ligand screening scenario, the goal is to present a user with a quick answer to the question of whether or not they have a bound ligand or drug candidate in their crystal.
The software is suitable for both automated processing (it is deployed at a few synchrotron beamlines) as well as for manual running from the command line.
dimple [options...] input.mtz input.pdb... output_dirAll output files are stored in the specified output directory. The list of all options can be obtained by running
dimple -h.
Current version: Marcin Wojdyr
Previous versions: Ronan Keegan, Graeme Winter, George Pelios