CSDUWelcome to CSDU

Where U can learn how to harness cheminformatics and data insights from the CSD to use in your work.

Here you can learn about:

  • The Cambridge Structural Database (CSD)
  • How to use the CSD software and data to inform and advance your research
  • How cheminformatics and structural chemistry can be applied to problems in the discovery and development of new molecules and materials.


Who can use CSDU?

Everybody! From beginners to advanced users, we hope to grow the CSDU collection to cover a wide range of applications.

Note: you will need a licence to complete the "try it yourself" exercises. Ask your site administrator, or contact our team here if you need to request a licence.


How does CSDU work?

Choose a module below, and work through the steps shown. Modules are fully on-demand, so you can work at your own pace.

All modules follow the basic format:

  1. U Watch - get context and see examples from our tutors in an online video.
  2. U Try - work through the example yourself, following the tutorial worksheet.
  3. U Test - check your knowledge in an online quiz, and get your certificate of completion by email.

How does CSDU work

CSDU Modules

We're regularly adding more modules - register for our newsletter so you don't miss new releases.

Entry Level

CSDU modules in this section do not require any previous knowledge of the CSD software. Start from here!


Visualisation 101 - Visualising structural chemistry data with Mercury

Communicating your work with effective images is key when publishing or reporting your results.

In this module you will learn the basics of visualising structures using Mercury and of preparing publication-ready images, including our popular hints and tips.


Example of high-resolution image created with Mercury showing the packing of CSD Entry HXACAN09.


Programmatic access to the CSD 101 – CSD Python API

The CSD Python API enables you to use many capabilities of the CSD Portfolio programmatically, create automated workflows to integrate with your specialist routines and to create tailored scripts using the whole spectrum of CSD functionality to answer your targeted research questions.

In this module you will learn the basics of the CSD Python API with focus on how to access, read and write entries and files, and on how to run text-numeric searches.

CSD Python API logo, shown in front of a script and results of a run.


Protein-ligand docking 101 - Running a simulation in GOLD

Molecular docking applications in drug discovery are varied, including structure-activity studies, lead optimisation and finding potential leads by virtual screening. GOLD (Genetic Optimisation for Ligand Docking) is a genetic algorithm for docking flexible ligands into protein binding sites.

In this module, you will learn the basics of how to run a standard protein-ligand docking in GOLD.

GOLD logo, in front of a zoomed in ribbon representation of protein and ligand


More modules under development

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Intermediate Level

CSDU modules for next level structural analysis.


Analysing molecular geometries 101 - basics of Mogul

Explore how to use Mogul to assess the geometry of a molecule using the information in over 1.1 million structures in the CSD.

In this module you will learn how to run a geometry check in Mercury, how to launch Mogul from Mercury and how to interpret the results obtained.


Example of results from Mogul for a torsional angle for CSD Entry GUSRER.


Analysing intermolecular interactions 101 - Full Interaction Maps

Explore how to use Full Interaction Maps (FIMs) to identify likely interactions for a molecule and assess the interactions in a structure.

In this module you will learn how to generate and interpret FIMs, how FIMs are built, and you will have an overview of how data-driven approaches can be used to understand the solid state, and which tools are available in the CSD software for this scope.

Example of FIMs for a molecule in CSD Entry DEDMUS, for which the hydrogen bonded molecules are also displayed.

More modules under development

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