search

amorehead / alphafold3-pytorch-lightning-hydra

Implementation of AlphaFold 3 in PyTorch Lightning + Hydra
MIT License
29 stars 6 forks source link

WeightedPDBSampler Integration #7

Closed sj900 closed 3 months ago

sj900 commented 3 months ago

This PR wires the WeightedPDBSampler into PDBDataset

  1. PDBDataset samples from WeightedPDBSampler
  2. Creates biomol and filters/crops
  3. Adds optional biomol attribute to PDBInput
  4. Adds biomol argument to pdb_input_to_molecule_input

Added a unit test 'test_dataloading.py' 1.Creates WeightedPDBSampler

  1. Gets a filtered/cropped biomol from PDBDataset
  2. Converts biomol to MoleculeInput ->Atominput -> BatchedAtomInput
  3. Input to AF3