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test

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  1. UltraFlow/data/INDEX_general_PL_data.2016 +0 -0
  2. UltraFlow/data/INDEX_general_PL_data.2020 +0 -0
  3. UltraFlow/data/INDEX_refined_data.2020 +0 -0
  4. UltraFlow/data/chembl/P49841/P49841_valid_chains.pdb +0 -0
  5. UltraFlow/data/chembl/P49841/P49841_valid_pvalue.smi +0 -0
  6. UltraFlow/data/chembl/P49841/P49841_valid_smiles.smi +0 -0
  7. UltraFlow/data/chembl/P49841/visualize_dir/total_vs.sdf +0 -0
  8. UltraFlow/data/chembl/Q9Y233/Q9Y233_valid_chains.pdb +0 -0
  9. UltraFlow/data/chembl/Q9Y233/Q9Y233_valid_pvalue.smi +0 -0
  10. UltraFlow/data/chembl/Q9Y233/Q9Y233_valid_smiles.smi +0 -0
  11. UltraFlow/data/chembl/Q9Y233/visualize_dir/total_vs.sdf +0 -0
  12. UltraFlow/data/core_set +0 -0
  13. UltraFlow/data/csar_2016 +0 -0
  14. UltraFlow/data/csar_2020 +0 -0
  15. UltraFlow/data/csar_new_2016 +0 -0
  16. UltraFlow/data/horizontal_test.pkl +0 -0
  17. UltraFlow/data/horizontal_train.pkl +0 -0
  18. UltraFlow/data/horizontal_valid.pkl +0 -0
  19. UltraFlow/data/pdb2016_total +0 -0
  20. UltraFlow/data/pdb_after_2016 +0 -0
  21. UltraFlow/data/pdbbind2016_general_gign_train +0 -0
  22. UltraFlow/data/pdbbind2016_general_gign_valid +0 -0
  23. UltraFlow/data/pdbbind2016_general_train +0 -0
  24. UltraFlow/data/pdbbind2016_general_valid +0 -0
  25. UltraFlow/data/pdbbind2016_test +0 -0
  26. UltraFlow/data/pdbbind2016_train +0 -0
  27. UltraFlow/data/pdbbind2016_train_M +0 -0
  28. UltraFlow/data/pdbbind2016_valid +0 -0
  29. UltraFlow/data/pdbbind2016_valid_M +0 -0
  30. UltraFlow/data/pdbbind2020_finetune_test +0 -0
  31. UltraFlow/data/pdbbind2020_finetune_train +0 -0
  32. UltraFlow/data/pdbbind2020_finetune_valid +0 -0
  33. UltraFlow/data/pdbbind2020_vstrain1 +0 -0
  34. UltraFlow/data/pdbbind2020_vstrain2 +0 -0
  35. UltraFlow/data/pdbbind2020_vstrain3 +0 -0
  36. UltraFlow/data/pdbbind2020_vsvalid1 +0 -0
  37. UltraFlow/data/pdbbind2020_vsvalid2 +0 -0
  38. UltraFlow/data/pdbbind2020_vsvalid3 +0 -0
  39. UltraFlow/data/pdbbind_2020_casf_test +0 -0
  40. UltraFlow/data/pdbbind_2020_casf_train +0 -0
  41. UltraFlow/data/pdbbind_2020_casf_valid +0 -0
  42. UltraFlow/data/tankbind_vtrain +0 -0
  43. UltraFlow/data/timesplit_test +0 -0
  44. UltraFlow/dataset/__init__.py +0 -0
  45. UltraFlow/dataset/chembl.py +0 -0
  46. UltraFlow/dataset/dataset_test.ipynb +0 -0
  47. UltraFlow/dataset/inference_dataset.py +0 -0
  48. UltraFlow/dataset/screening.py +0 -0
  49. UltraFlow/dataset/utils.py +0 -0
  50. UltraFlow/losses/__init__.py +0 -0
UltraFlow/data/INDEX_general_PL_data.2016 ADDED
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UltraFlow/data/chembl/P49841/P49841_valid_chains.pdb ADDED
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UltraFlow/data/chembl/P49841/P49841_valid_pvalue.smi ADDED
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UltraFlow/data/chembl/Q9Y233/Q9Y233_valid_chains.pdb ADDED
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