If you want to search for crystal structures in the Cambridge Structural Database (CSD) to gain insights and understand trends programmatically then this free, 90-minute, hands-on workshop is for you!
The CSD Python API (Application Programming Interface) enables you to use many capabilities of the CSD Portfolio programmatically. It can be used to control complex analysis processes, including automated workflows, and it can be integrated with your specialist routines. You can use the CSD Python API to create tailored scripts using the entire CSD functionality to answer your targeted research questions or integrate access to crystal data and CSD functionality into your workflows.
You will learn hands-on how to access and search over 1.3 million organic and metal-organic crystal structures in the CSD using the CSD Python API.
What we will cover
In this workshop, you will explore the CSD using the CSD Python API. The session will include presentations and demonstrations by CCDC expert tutors and a hands-on part for you to try the software, with the tutors available to help you and answer your questions.
You will learn:
- How CSD entries are represented in the CSD Python API.
- How to access CSD entries using the CSD Python API.
- How to set up and run a search in the CSD Python API.
- How to output results.
- How to access and run Python scripts in Mercury.
- About case studies demonstrating how the CSD Python API can be used.
- The workshop will be recorded and all registered participants will have access to the recording.
Familiarity with Python is important. This workshop will NOT cover how to use Python in general, but it is specific to how to use the CSD Python API.
Who should attend?
- Crystallographers, structural scientists and cheminformaticians.
- Academic and industrial chemists interested in exploring molecules in the solid form.
- PhD and post-doc researchers in the field of crystallography and materials science.
- Researchers and scientists who work with the CSD or their own structural databases.
- Industrial scientists using structural informatics to design new materials.
- Educators looking to incorporate the CSD into their teaching, and educators in informatics and coding areas looking for more real life examples for their classes.
