CSD Python API Utilities

General

Utilities built on the CSD Python API are located in the ‘utilities’ directory of the ccdc directory tree. They are not installed into the site-packages directory of the user’s python installation, but must be extracted from the pip package.

All utility programs may be run from python into which the appropriate version of the CSD Python API has been installed.

All utilities support a ‘-h’ or ‘–help’ argument which will print useful documentation of the script and of the arguments available for use with the script.

Any argument may be abbreviated to an unambiguous prefix. A usage message will be printed should an argument not exist, or a prefix not be ambiguous.

Should you have any difficulty using any of the scripts, please contact support@ccdc.cam.ac.uk for help.

Cavities

• Creating a cavity database
• Searching a cavity database
• Visualising cavities from a database

Pharmacophore

• Creating a ligand database

CSP database utilities

• Cross referencing CSP structures with observed structures
• Deleting landscapes from a crystal structure database
• Importing crystal structure predictions into a database

Other CSP utilities

• Creating shape database from from a crystal structure database