Virtual Workshop: Search and Access Structural Chemistry Data With the CSD Python API
Tuesday 11th of March, 16:00 (GMT)/ 17:00 (CET)/ 12:00 (ET)
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.
Software requirements
As this is an interactive workshop, you’ll need access to the CSD and have the CSD Python API and Mercury installed and activated with a valid CSD license.
If you are unsure whether your institution already has a license, please contact us using the form on the Contact Us webpage.
If you do not have access to the CSD, we can provide you with a temporary licence. When you register below, please check “No” to the question: “Do you or your institution have a current full CSD licence?” and we’ll get you set up.
If you already have the CSD installed you will need to check you have the most up to date version of the software.
You will also need a text editor of your choice to write and edit the scripts.
Entry requirements
This workshop is open to everyone who wants to learn hands-on how to use the CSD Python API, from beginners to experienced users.
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.