How to: Run the Multi-Component Hydrogen Bond Propensity (HBP) script in the CSD Python API

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September 11, 2023

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  • In this video, CCDC Applications Scientist, Ioana Sovago, shows you how to use the hydrogen bond propensity (HBP) tool through the Python API. The HBP tool evaluates the relative likelihoods of hydrogen-bonding networks in any observed polymorphs of a target system and can be used for risk management during early-stage drug development. To access the scripts used in the video, visit the CSD GitHub repository here: https://github.com/ccdc-opensource/csd-python-api-scripts/tree/main/scripts/multi_component_hydrogen_bond_propensity Learn more about the HBP tool: https://www.ccdc.cam.ac.uk/Community/blog/Hydrogen-Bond-Propensity-tool-to-identify-polymorphs/ Follow us on social media: Instagram: @ccdc_cambridge https://www.instagram.com/ccdc_cambridge Twitter: @ccdc_cambridge https://twitter.com/ccdc_cambridge Facebook: Cambridge Crystallographic Data Centre (CCDC) - https://www.facebook.com/ccdc.cambridge

    Chemistry

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