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Add hydrogens to the PDB files and rerun the pipeline #169

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gcroci2 opened this issue Nov 1, 2023 · 0 comments

Closed

3 tasks

Add hydrogens to the PDB files and rerun the pipeline #169

gcroci2 opened this issue Nov 1, 2023 · 0 comments

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gcroci2 commented Nov 1, 2023 •

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

Add hydrogens to the current 100k PDB files referred in pMHCI data exploration - BA quantitative and = only #113
Regenerate the HDF5 files using deeprank2
Training the naive GNN using deeprank2, and compare with the current results

gcroci2 self-assigned this

gcroci2 added pMHC-I GNNs labels

gcroci2 closed this as not planned

github-project-automation bot added this to Development

github-project-automation bot moved this to Done in Development

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