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Tutorial of CSDU module "Analysing molecular geometries 101 - basics of Mogul"

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August 31, 2023

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  • Learn the basics of analysing molecular geometries using CCDC’s Mogul in this CSDU (self-guided on-demand training) module "Analysing molecular geometries 101 – basics of Mogul”. In this tutorial you will see a step-by-step demonstration of how to run Mogul on a molecule from the CSD, including how to configure settings, view results and analysis, and filter results. The demonstration also covers restricting the geometry check to specific fragments and launching Mogul as a standalone application. In this Mogul Geometry Check demo tutorial we will cover: - 00:04 Recap of navigating CCDC's Mercury visualization software - 02:05 Accessing Mogul Geometry Check and configuring the settings - 03:26 Running the geometry check - 03:42 Viewing the results - 06:22 Inspecting individual fragment results and analysis - 07:35 Viewing structures associated with fragment search hits - 08:30 Restricting analysis of fragment hits and applying filters - 10:10 Searching for specific fragments - 11:47 Launching Mogul from the Mercury interface to build a query This video forms part of a short course that introduces scientists – crystallographers, chemists and cheminformaticians, among others, to the basics of analysing molecular geometry using Mogul through videos, demonstrations, guided tutorials, and a test that can be completed at the end to earn a certificate. After watching this video, continue your CSDU module by completing the U Try and U Test parts on our website to earn a completion certificate: https://www.ccdc.cam.ac.uk/Community/educationalresources/CSDU/mogul-101-basics-of-analysing-molecular-geometries/ . On the website you will also find the slides with the steps from the demonstration in this video. Find the introductory videos in this playlist: https://www.youtube.com/watch?v=Afsg4GLgYDc&list=PLEtBZ08SGIScm5k7ZQw9PQo65UDg-cihb&index=1 Note: This module is designed for learners with some familiarity of Mercury. If you are not familiar with Mercury, try our CSDU module “Visualization 101 – Visualizing structural chemistry data with Mercury” here: https://www.ccdc.cam.ac.uk/community/training-and-learning/csdu-modules/visualization-101/. Follow us on social media: Instagram: @ccdc_cambridge Twitter: @ccdc_cambridge Facebook: Cambridge Crystallographic Data Centre (CCDC) (ccdc.cambridge)

    Chemistry

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