CSD Python API Scripts

A repository containing scripts that have been created to leverage the toolkit found within the CCDC portfolio that are accessible via the CSD Python API.

The purpose of this platform is to distribute knowledge and allow for scientific collaborations. Scripts are provided on an as-is basis and while their use is not supported we do welcome feedback on potential improvements. All scripts are tested against the latest version of the CSD Python API as installed with the CSD Portfolio.

For feedback or to report any issues please contact support@ccdc.cam.ac.uk

Content

.
├─ assets                  # Images for documentation
├─ scripts                 # Python scripts 
├─ LICENSE
└─ README.md  

Licensing Requirements

Valid CSD Portfolio licence is required for all scripts, some will require additional licence levels for use, such as Discovery and Materials. Requirements are clearly displayed in the ReadMe that accompanies each script.

Don’t have a licence? Contact us here to request a quote or demonstration.

Downloading Scripts

This section will focus on how to download multiple or individual scripts:

1. Downloading All Scripts

Downloading Zip file:

Click Code and Select Download Zip:

2. Downloading Individual Scripts

TODO - Add gif of downloading single file

TODO - write instructions on how to download

Running scripts through the CSD Python API Miniconda installed

This requires you to already have the CSD Python API installed.

Windows:

"<CCDC_INSTALL_LOCATION>\CCDC\Python_API_2022\miniconda\Scripts\activate.bat"
python script_example.py