CSD-Materials Workshops

These self-guided workshops are tutorials intended to guide you through the use of various tools in the CSD-Materials suite by showing specific case studies and examples.

Prerequisites. Basic knowledge of Mercury. If you are new to Mercury, you can start with the Visualisation workshop (code: MER-001) available in the CSD-Core Workshops section of our educational resources or try the CSDU module Visualization 101 - Visualizing structural chemistry data with Mercury.

 

Tell us what you think! 

We hope you found these workshops helpful. As we aim to continuously improve our training materials, we would like to hear your feedback. You can do so by filling in the survey at this link. When asked, insert the workshop code that you find in the workshop description in this page. It will only take 5 minutes and your feedback is anonymous. Thank you!

 

  • Hydrogen Bond Propensity

    A self-guided workshop demonstrating the use of the Hydrogen Bond Propensity (HBP) tool in Mercury for polymorph risk assessment.

    Workshop code: MAT-001

  • Hydrate Analyser

    A self-guided workshop demonstrating the use of the Hydrate Analyser tool in Mercury.

    Workshop code: MAT-002

  • Solvate Analyser

    A self-guided workshop demonstrating the use of the Solvate Analyser tool in Mercury.

    Workshop code: MAT-003

  • Knowledge Based Co-Crystal Design

    A self-guided workshop demonstrating how to generate an ensemble of likely molecular conformations for the target molecule, lansoprazole, and screen those conformers against an example library of co-former molecules, using Mercury.

    Workshop code: MAT-004

  • Aromatics Analyser

    A self-guided workshop demonstrating the CSD-Materials Aromatics Analyser tool in Mercury.

    Workshop code: MAT-005

  • Motifs, Crystal Packing Feature and Crystal Packing Similarity Search

    A self-guided workshop demonstrating how to analyse hydrogen-bonding interactions and packing trends in crystal structures using the features under the CSD-Materials search in Mercury.

    Workshop code: MAT-006

  • Mercury

    Full Interaction Maps

    A self-guided workshop on how to generate and interpret full interaction maps.

    Workshop code: MER-002

    This handout is also part of the CSDU module Analysing intermolecular interactions 101 - Full Interaction Maps. Visit the module webpage to learn more about FIMs, and for more demos and tips! Upon completion of the module, you can also earn a completion certificate.

 

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