PURPOSE: Post process Loop Refinement protocol results to store only those loops which have a total number of Main Chain Violations that is less than a user-specied value (\$max_violations). Reads in all loop refinement structures from a Loop Refinement Intermediate folder. For all loops that meet the criteria, full coordinates are written to separate pdb files in an user defined output directory.
INSTALLATION: Save extract_looper_coords_filter_MCviols.pl to a local directory or location accessible from the Files Explorer
USAGE:
From the DS Client: From the Files Explorer, double-click on the extract_looper_coords_filter_MCviols.pl to launch the script or right-click on the file and select Open With | Script Window then launch the script using the Run command from the Scripting toolbar.
From a MS Windows command prompt: Type
"
From a Linux command prompt: Type
"
DISCLAIMER: This custom script is compatible with Discovery Studio 2.1. It is provided "as is" and is NOT supported by Accelrys nor is it warranted for any purpose whatsoever. The user assumes responsibility for any malfunctions or bugs.
REQUIREMENTS: Modify lines 53, 54 and 55
EXPECTED RESULTS: PDB files containing proposed structures (including modified Loops)
The attached .zip contains:
1. A README.txt
2. The extract_looper_coords_filter_MCviols.pl DiscoveryScript
