Add hydrogens to the PDB files and rerun the pipeline

DeepRank / 3D-Vac

Personalized cancer vaccine design through 3D modelling boosted geometric learning.

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Closed gcroci2 closed 10 months ago

gcroci2 commented 1 year ago

After issue 393 in deeprank2 will be fixed, we will need to:

[ ] Add hydrogens to the current 100k PDB files referred in #113
[ ] Regenerate the HDF5 files using deeprank2
[ ] Training the naive GNN using deeprank2, and compare with the current results