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Make Jupyter notebook with usage examples #19

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klimaj opened this issue Jun 21, 2022 · 1 comment
Open

Make Jupyter notebook with usage examples #19

klimaj opened this issue Jun 21, 2022 · 1 comment

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klimaj commented Jun 21, 2022

The README.md file contains some use-case examples, but these should be expanded in an interactive Jupyter notebook.
@klimaj klimaj mentioned this issue Jun 21, 2022
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klimaj commented Jul 11, 2022 •
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Another possible didactic example could be a PyRosetta version of FastDesign, calling viewer.update_viewer() during simulated annealing and MCMC to visualize the packer and over multiple consecutive minimization trajectories with a high convergence tolerance. The goal would be to recapitulate the results from using the dump_trajectory scoretype in RosettaScripts, but keeping everything in memory and visualizing the pose in a Jupyter notebook with real-time conformational change visualization updates.

@klimaj klimaj mentioned this issue Sep 26, 2023
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