choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Auto-push to fragalysis #38

Open jchodera opened 4 years ago

jchodera commented 4 years ago

Just capturing this for my own TODO:

We should also generate inputs for Fragalysis according to the latest v1.3 spec: https://discuss.postera.ai/t/providing-computed-poses-for-others-to-look-at/1155/8

We can also automatically push updates to fragalysis once the dataset has been created (from @reskyner):

I’ve updated the upload page so you can select a set to update (this will overwrite everything). I’ve added code so you can do everything with python to the API - there’s an example in the comments in the end, and all of the functions are docstringed so you can work out what the variables are supposed to be