CSD-Materials Workshops
These self-guided workshops are tutorials intended to demonstrate the various tools of the CSD-Materials suite including Mercury, Mogul and features such as Aromatics analyser, Hydrogen Bond Propensity and Solvate analyser.
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Hydrogen Bond Propensity
This is a self-guided workshop demonstrating the use of the Hydrogen Bond Propensity (HBP) tool in Mercury for polymorph risk assessment.
Prerequisites: Basic knowledge of Mercury, if you are new to Mercury, you can start with the Visualisation workshop – MER-001, try the CSDU module Visualization 101 – Visualizing structural chemistry data with Mercury
Workshop code: MAT-001
Hydrate Analyser
This is a self-guided workshop demonstrating the use of the hydrate analyser in Mercury to investigate different hydrate stoichiometries, analyse hydrate polymorphs and coordinates.
Prerequisites: Basic knowledge of Mercury, if you are new to Mercury, you can start with the Visualisation workshop – MER-001, try the CSDU module Visualization 101 – Visualizing structural chemistry data with Mercury
Workshop code: MAT-002
Solvate Analyser
This is a self-guided workshop demonstrating the use of the solvate analyser in Mercury to investigate hydrogen bonding motifs in solvate structures and analyse disordered solvents.
Prerequisites: Basic knowledge of Mercury, if you are new to Mercury, you can start with the Visualisation workshop – MER-001, try the CSDU module Visualization 101 – Visualizing structural chemistry data with Mercury
Workshop code: MAT-003
Aromatics Analyser
This is a self-guided workshop demonstrating how to visualize aromatic interactions in a crystal structure, assessing the strength of such interactions and investigating aromatic interactions for polymorphs.
Prerequisites: Basic knowledge of Mercury, if you are new to Mercury, you can start with the Visualisation workshop – MER-001, try the CSDU module Visualization 101 – Visualizing structural chemistry data with Mercury
Workshop code: MAT-005
Motifs, Crystal Packing Feature and Crystal Packing Similarity Search
This is 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.
Prerequisites: Basic knowledge of Mercury, if you are new to Mercury, you can start with the Visualisation workshop – MER-001, try the CSDU module Visualization 101 – Visualizing structural chemistry data with Mercury
Workshop code: MAT-006
Full Interaction Maps
This is a self-guided workshop on how to use the full interaction maps for assessing polymorph stability, investigating the potential for co-crystallisation and substituent effects.
Prerequisites: 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.
Workshop code: MER-002