Tutorial 1 of CSDU “Programmatic access to the CSD 101 – CSD Python API”: access, read & write data



September 11, 2023

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  • Learn how to use the CSD Python API with this CSDU module “Programmatic access to the CSD 101 – CSD Python API”. In this tutorial you will learn the basics of the CSD Python API structure and how to use it to access CSD entries as well as read and write other structure files. In this demo tutorial we will cover: - 00:05 Learning outcomes. - 00:09 The set-up we are using (text editor and command line). - 00:32 How to activate the miniconda installation. - 01:11 How to start your first CSD Python API script. - 01:32 How to use the entry reader, what information you can extract, and how to print it. - 03:09 How to access the crystal from an entry, what information you can extract, and how to print it. - 04:11 The CSD Python API documentation and how to search it. - 04:50 How to access the molecule from a crystal, what information you can extract, and how to print it. - 06:32 How to access the atoms from a molecule, what information you can extract, and how to print it. - 08:18 Another way to access crystals and molecules: examples of using the crystal reader and the molecule reader. - 09:47 How to use the writing class. - 12:50 How to open other files using the CSD Python API reader. You can download the Python scripts used in this demo from the CSDU module webpage: https://www.ccdc.cam.ac.uk/Community/educationalresources/CSDU/csd-python-api-101/ This video forms part of a short course that introduces scientists – including crystallographers and cheminformaticians, and developers to the basics of a Python API that allows you to explore over one million small molecule structures 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 with the next demo tutorial on searching linked at the end of this video and in this playlist: https://www.youtube.com/playlist?list=PLEtBZ08SGISeIbg8ptS9V2f2VAynj1aVx You can complete the U Try and U Test parts of this module on our website to earn a completion certificate: https://www.ccdc.cam.ac.uk/Community/educationalresources/CSDU/csd-python-api-101/ Note: This is not a Python course. A basic knowledge of Python and coding is required to make the most out of this module. Follow us on social media: Instagram: @ccdc_cambridge Twitter: @ccdc_cambridge Facebook: Cambridge Crystallographic Data Centre (CCDC) (ccdc.cambridge)


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