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- `contacts` field in `PocketConstraint` pydantic model is set to be `List[int]` while model expects dict type. Moreover in `boltz2_client` library in module `Boltz2Client` on row 435 `PocketConstraint` is hardcoded to be an empty list. Also in another examples empty list is used for contacts
…dict_protein_structure` - Method `predict_protein_structure` in `Boltz2Client` doesn't set `without_potentials` field during `PredictionRequest` pydantic model creation. - So that's bug on NVIDIA side again. - For test/demonstration purposes we can omit this argument.
- If `pocket_residues` isn't an empty list, then we go to `if`-branch on lines 342-348 in `virtual_screening.py` from `boltz2_client`. Here `PocketConstraint` is incorrectly used. It tries to set non-existing fields and it doesn't set required fields - Another bug on NVIDIA side - We can leave `pocket_residues` empty for our tests/demonstration
Fix some bugs to allow running examples
twinanda
requested review from
Maurits-de-Groot,
cyril-k and
malibora
as code owners
Collaborator
|
Seems like we're just re-hosting the examples from https://github.com/NVIDIA/digital-biology-examples/tree/main/examples/nims What is the added value of having these examples here? do we do something different? |
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This PR contains code samples for 4 NIM models that will be added to our Standalone Applications.