Virtual Workshop: Unlocking 3D Geometry: Search, Analyse, and Discover with ConQuest and Mercury
Tuesday, 12th May at 9:30-11:15 BST
In this virtual workshop, you will explore a workflow using ConQuest and Mercury to have an in-depth look at trends and behaviours of defined 3D parameters, such as inter- and intra- molecular distances, angles and torsions, and crystallographic parameters for relevant groups of structures in the CSD. 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 to set up a search of the CSD using ConQuest.
- How to define geometrical objects such as mean planes, centroids and vectors, and parameters such as distances and angles calculated from such objects.
- How to export ConQuest results to Mercury and analyse them with the Data Analysis module.
- Additional tools in Mercury for geometry analysis.
The workshop will be recorded, and all registered participants will have access to the recording.
Software requirements
As this is an interactive workshop, you will need ConQuest and Mercury installed and activated with a valid CSD licence (full academic licence, CSD-Core or CSD-Enterprise).
All academic licences include the full range of features covered in this workshop. If you are unsure whether your institution already has a licence, please contact us via the form on the Contact Us webpage.
If you already have the CSD installed, please ensure you are using the most up-to-date version of the software. Click here for more information.
Entry requirements
This workshop is open to everyone who wants to learn hands-on how to search, visualize, and analyse structures in the CSD.
Familiarity with structure searching in ConQuest is desirable, but not essential. If you have not used ConQuest before, we would recommend the self-guided workshop Introduction to ConQuest, to familiarise yourself with the ConQuest interface.
Who should attend?
- Crystallographers and structural scientists.
- 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.