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wells-wood-research / de-stress

DE-STRESS is a model evaluation pipeline that aims to make protein design more reliable and accessible.
http://destressprotein.design
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Rosetta enhancement #41

Closed MichaelJamesStam closed 3 years ago

MichaelJamesStam commented 3 years ago

@ChrisWellsWood I have made the changes you requested - Adding the rosetta output to the csv export, removing unnecessary commented out code, changing dependencies_for_isambard to dependencies_for_de-stress and moving it out of app. I updated the Dockerfile and big-structure tests to reflect this change. Although it still fails for the rosetta test as I have not uploaded the 15gb folder to the private git repo. Do you think we should do this? Or we should just test rosetta on our local machines?

ChrisWellsWood commented 3 years ago

Great job with this btw, this was not an easy programme to integrate!

MichaelJamesStam commented 3 years ago

These changes looks really good and the README is very clear! I managed to get it up and running no problem.