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bdrown / chm696-docking

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Fixed docking #1

Closed bdrown closed 2 months ago

bdrown commented 2 months ago

Student emailed about an issue with fixed docking. It appears I used the wrong conformer_search_type for the fixed docking. Student also identified that the tutorial does not instruct students to actually run rigid docking. Finally, they observed a segmentation fault when conducting flexible docking.

bdrown commented 2 months ago

It appears the local installation of Modeller was not running appropriately for students which then caused issue when they tried generating grids from incomplete structures. I am recommending that they use the web service.

I also added some example data in /class/bsdrown/data/example.