CSD-Core Workshops
These self-guided workshops are tutorials intended to guide you through the use of various tools included in the CSD-Core software suite, including ConQuest, Mercury, Mogul and the CSD-Python API.
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Structure Visualizations
This is a self-guided workshop demonstrating the use of Mercury to create quality graphics of your structures, display intermolecular contacts and generate graph sets.
Prerequisites: None, but see note below
Workshop code: MER-001
Note: This handout is also part of the CSDU module Visualization 101 – Visualizing structural chemistry data with Mercury. Visit the module webpage for more demos, tricks and tips! Upon completion of the module, you can also earn a completion certificate.
Measuring and Calculating Objects in Mercury
This is a self-guided workshop on how to measure distances, angles and torsions and how to calculate centroids and planes in Mercury.
Prerequisites: Basic Mercury knowledge (see MER-001 or try the CSDU module Visualization 101 – Visualizing structural chemistry data with Mercury)
Workshop code: MER-005
Analysing porous materials in Mercury
This is a self-guided workshop on how use the pore analyser feature in Mercury.
Prerequisites: Basic Mercury knowledge (see MER-001 or try the CSDU module Visualization 101 – Visualizing structural chemistry data with Mercury). You can also use search results from ConQuest as input for this workshop, for example CQ-005.
Workshop code: MER-006
Introduction to Mogul
This is a self-guided workshop with example case studies on how to use Mogul to assess intramolecular geometry.
Prerequisites: None but see note below
Workshop code: MOG-001
Note: This handout is also part of the CSDU module Analysing molecular geometries 101 – basics of Mogul. Visit the module webpage to learn more about Mogul, and for more demos and tips.
In-Depth Analysis of Molecular Geometries in Mogul
This is a self-guided workshop on how to use Mogul to assess torsion angles for how usual or unusual they are compared to structures in the CSD.
Prerequisites: Basics of Mercury – MER-001, basics of running Mogul searches (see MOG-001 or the CSDU module Analysing molecular geometries 101 – basics of Mogul).
Workshop code: MOG-002
Using 3D Information in Searches in ConQuest
This is a self-guided workshop on how to include 3D parameters in your ConQuest searches and how to include distance and angle constraints in your searches.
Prerequisites: Introduction to ConQuest – CQ-001
Workshop code: CQ-002
Intermolecular Interaction Searching in ConQuest
This is a self-guided workshop on how to define inter and intra-molecular interactions in ConQuest, and export the defined parameters for further data analysis in Mercury.
Prerequisites: Introduction to ConQuest – CQ-001
Workshop code: CQ-003
Using Subsets in ConQuest
This is a self-guided workshop on how to load subsets and restrict searches to specific subsets in ConQuest.
Prerequisites: Introduction to ConQuest – CQ-001
Workshop code: CQ-004
Searching and Analysing Metal-Organic Structures Using ConQuest and Mercury
This is a self-guided workshop on how to search for metal-organic structures in ConQuest, search within the Metal Organic Framework (MOF) subset in ConQuest and analyze the results in Mercury.
Prerequisites: Introduction to ConQuest – CQ-001
Workshop code: CQ-005
Conformation Search and Analysis Using ConQuest and Mercury
This is a self-guided workshop on how to conduct a conformation search in ConQuest and analyze the results using the data analysis module in Mercury.
Prerequisites: Introduction to ConQuest – CQ-001
Workshop code: CQ-006
Searching the CSD online with WebCSD
This a self-guided workshop on searching the CSD online using WebCSD. This workshop will introduce you to substructure searching and how to use the sketcher. You will also learn how to conduct formula and unit cell search with WebCSD.
Prerequisites: None, however if you are not familiar with simple search in WebCSD you can review the Access Structures workshop – WCSD-001.
A translated version of the Introduction to WebCSD in Russian can be found here.
Workshop code: WCSD-002
Similarity searching with WebCSD
This a self-guided workshop on conducting similarity searching online using WebCSD. This workshop will introduce you to searching for structures similar to your structure of interest that may not exist in the database.
Prerequisites: None, however if you are not familiar with simple search in WebCSD you can review the Access Structures workshop – WCSD-001.
A translated version of the Introduction to WebCSD in Russian can be found here.
Workshop code: WCSD-003
Advanced Search and Analysis Using the CSD Python API
This is a walk-through guide for using the CSD Python API to access advanced search and analysis functionality programmatically via command line scripting.
Prerequisites: A basic understanding of Python, Introduction to the CSD Python API – PYAPI-001
Workshop code: PYAPI-002