PURPOSE: Reads in all loop refinement structures from a Loop Refinement Intermediate folder into a single 3D Window. Calculates the sidechain RMSD between the input structure and all generated structures and adds a new column containing these values in Output .sd file.
INSTALLATION INSTRUCTIONS: Save looper_analysis_sidechainrmsd.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 looper_analysis_sidechainrmsd.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
"
REQUIREMENTS: Modify line 50 and 51 so that \\\$int_dir and \\\$out_dir variable points to the Loop Refinment Intermediate and Output directories, respectively.
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.
EXPECTED RESULTS: When this script is executed the output .sd file in the directory you specify in line 51 will be modified to include a new column called Loop.SidechainRMSD which will contain the calculated Sidechain RMSD values for each molecule
The attached .zip contains:
1. A README.txt
2. The looper_analysis_sidechainrmsd.pl DiscoveryScript
