PURPOSE: Read in an .sd file containing small molecule ligands, create shape-only query for each and save to a .chm file. The .chm file(s) can then be used in the "Ligand Pharmacophore Mapping" or "Search 3D Database" protocols to filter molecules based on their shape similarity to the shape-only query.
USAGE: From the DS Client: From the Files Explorer, double-click on the CreateShapeFeature_PerLigand.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. For any questions or comments, please email ssalaniwal@accelrys.com
