hjxdl 0.0.1__py3-none-any.whl

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Files changed (91) hide show
  1. hdl/__init__.py +0 -0
  2. hdl/_version.py +16 -0
  3. hdl/args/__init__.py +0 -0
  4. hdl/args/loss_args.py +5 -0
  5. hdl/controllers/__init__.py +0 -0
  6. hdl/controllers/al/__init__.py +0 -0
  7. hdl/controllers/al/al.py +0 -0
  8. hdl/controllers/al/dispatcher.py +0 -0
  9. hdl/controllers/al/feedback.py +0 -0
  10. hdl/controllers/explain/__init__.py +0 -0
  11. hdl/controllers/explain/shapley.py +293 -0
  12. hdl/controllers/explain/subgraphx.py +865 -0
  13. hdl/controllers/train/__init__.py +0 -0
  14. hdl/controllers/train/rxn_train.py +219 -0
  15. hdl/controllers/train/train.py +50 -0
  16. hdl/controllers/train/train_ginet.py +316 -0
  17. hdl/controllers/train/trainer_base.py +155 -0
  18. hdl/controllers/train/trainer_iterative.py +389 -0
  19. hdl/data/__init__.py +0 -0
  20. hdl/data/dataset/__init__.py +0 -0
  21. hdl/data/dataset/base_dataset.py +98 -0
  22. hdl/data/dataset/fp/__init__.py +0 -0
  23. hdl/data/dataset/fp/fp_dataset.py +122 -0
  24. hdl/data/dataset/graph/__init__.py +0 -0
  25. hdl/data/dataset/graph/chiral.py +62 -0
  26. hdl/data/dataset/graph/gin.py +255 -0
  27. hdl/data/dataset/graph/molnet.py +362 -0
  28. hdl/data/dataset/loaders/__init__.py +0 -0
  29. hdl/data/dataset/loaders/chiral_graph.py +71 -0
  30. hdl/data/dataset/loaders/collate_funcs/__init__.py +0 -0
  31. hdl/data/dataset/loaders/collate_funcs/fp.py +56 -0
  32. hdl/data/dataset/loaders/collate_funcs/rxn.py +40 -0
  33. hdl/data/dataset/loaders/general.py +23 -0
  34. hdl/data/dataset/loaders/spliter.py +86 -0
  35. hdl/data/dataset/samplers/__init__.py +0 -0
  36. hdl/data/dataset/samplers/chiral.py +19 -0
  37. hdl/data/dataset/seq/__init__.py +0 -0
  38. hdl/data/dataset/seq/rxn_dataset.py +61 -0
  39. hdl/data/dataset/utils.py +31 -0
  40. hdl/data/to_mols.py +0 -0
  41. hdl/features/__init__.py +0 -0
  42. hdl/features/fp/__init__.py +0 -0
  43. hdl/features/fp/features_generators.py +235 -0
  44. hdl/features/graph/__init__.py +0 -0
  45. hdl/features/graph/featurization.py +297 -0
  46. hdl/features/utils/__init__.py +0 -0
  47. hdl/features/utils/utils.py +111 -0
  48. hdl/layers/__init__.py +0 -0
  49. hdl/layers/general/__init__.py +0 -0
  50. hdl/layers/general/gp.py +14 -0
  51. hdl/layers/general/linear.py +641 -0
  52. hdl/layers/graph/__init__.py +0 -0
  53. hdl/layers/graph/chiral_graph.py +230 -0
  54. hdl/layers/graph/gcn.py +16 -0
  55. hdl/layers/graph/gin.py +45 -0
  56. hdl/layers/graph/tetra.py +158 -0
  57. hdl/layers/graph/transformer.py +188 -0
  58. hdl/layers/sequential/__init__.py +0 -0
  59. hdl/metric_loss/__init__.py +0 -0
  60. hdl/metric_loss/loss.py +79 -0
  61. hdl/metric_loss/metric.py +178 -0
  62. hdl/metric_loss/multi_label.py +42 -0
  63. hdl/metric_loss/nt_xent.py +65 -0
  64. hdl/models/__init__.py +0 -0
  65. hdl/models/chiral_gnn.py +176 -0
  66. hdl/models/fast_transformer.py +234 -0
  67. hdl/models/ginet.py +189 -0
  68. hdl/models/linear.py +137 -0
  69. hdl/models/model_dict.py +18 -0
  70. hdl/models/norm_flows.py +33 -0
  71. hdl/models/optim_dict.py +16 -0
  72. hdl/models/rxn.py +63 -0
  73. hdl/models/utils.py +83 -0
  74. hdl/ops/__init__.py +0 -0
  75. hdl/ops/utils.py +42 -0
  76. hdl/optims/__init__.py +0 -0
  77. hdl/optims/nadam.py +86 -0
  78. hdl/utils/__init__.py +0 -0
  79. hdl/utils/chemical_tools/__init__.py +2 -0
  80. hdl/utils/chemical_tools/query_info.py +149 -0
  81. hdl/utils/chemical_tools/sdf.py +20 -0
  82. hdl/utils/database_tools/__init__.py +0 -0
  83. hdl/utils/database_tools/connect.py +28 -0
  84. hdl/utils/general/__init__.py +0 -0
  85. hdl/utils/general/glob.py +21 -0
  86. hdl/utils/schedulers/__init__.py +0 -0
  87. hdl/utils/schedulers/norm_lr.py +108 -0
  88. hjxdl-0.0.1.dist-info/METADATA +19 -0
  89. hjxdl-0.0.1.dist-info/RECORD +91 -0
  90. hjxdl-0.0.1.dist-info/WHEEL +5 -0
  91. hjxdl-0.0.1.dist-info/top_level.txt +1 -0
hjxdl-0.0.1.dist-info/top_level.txt ADDED
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+ hdl