workbench 0.8.160__py3-none-any.whl → 0.8.202__py3-none-any.whl

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Files changed (114) hide show
  1. workbench/algorithms/dataframe/__init__.py +1 -2
  2. workbench/algorithms/dataframe/fingerprint_proximity.py +2 -2
  3. workbench/algorithms/dataframe/proximity.py +261 -235
  4. workbench/algorithms/graph/light/proximity_graph.py +10 -8
  5. workbench/api/__init__.py +2 -1
  6. workbench/api/compound.py +1 -1
  7. workbench/api/endpoint.py +11 -0
  8. workbench/api/feature_set.py +12 -8
  9. workbench/api/meta.py +5 -2
  10. workbench/api/model.py +16 -15
  11. workbench/api/monitor.py +1 -16
  12. workbench/api/parameter_store.py +5 -0
  13. workbench/core/artifacts/__init__.py +11 -2
  14. workbench/core/artifacts/artifact.py +11 -3
  15. workbench/core/artifacts/data_capture_core.py +355 -0
  16. workbench/core/artifacts/endpoint_core.py +256 -118
  17. workbench/core/artifacts/feature_set_core.py +265 -16
  18. workbench/core/artifacts/model_core.py +110 -63
  19. workbench/core/artifacts/monitor_core.py +33 -248
  20. workbench/core/cloud_platform/aws/aws_account_clamp.py +50 -1
  21. workbench/core/cloud_platform/aws/aws_meta.py +12 -5
  22. workbench/core/cloud_platform/aws/aws_parameter_store.py +18 -2
  23. workbench/core/cloud_platform/aws/aws_session.py +4 -4
  24. workbench/core/transforms/data_to_features/light/molecular_descriptors.py +4 -4
  25. workbench/core/transforms/features_to_model/features_to_model.py +45 -33
  26. workbench/core/transforms/model_to_endpoint/model_to_endpoint.py +36 -6
  27. workbench/core/transforms/pandas_transforms/pandas_to_features.py +27 -0
  28. workbench/core/views/training_view.py +113 -42
  29. workbench/core/views/view.py +53 -3
  30. workbench/core/views/view_utils.py +4 -4
  31. workbench/model_scripts/chemprop/chemprop.template +852 -0
  32. workbench/model_scripts/chemprop/generated_model_script.py +852 -0
  33. workbench/model_scripts/chemprop/requirements.txt +11 -0
  34. workbench/model_scripts/custom_models/chem_info/fingerprints.py +134 -0
  35. workbench/model_scripts/custom_models/chem_info/mol_descriptors.py +483 -0
  36. workbench/model_scripts/custom_models/chem_info/mol_standardize.py +450 -0
  37. workbench/model_scripts/custom_models/chem_info/molecular_descriptors.py +7 -9
  38. workbench/model_scripts/custom_models/chem_info/morgan_fingerprints.py +1 -1
  39. workbench/model_scripts/custom_models/proximity/feature_space_proximity.template +3 -5
  40. workbench/model_scripts/custom_models/proximity/proximity.py +261 -235
  41. workbench/model_scripts/custom_models/uq_models/bayesian_ridge.template +7 -8
  42. workbench/model_scripts/custom_models/uq_models/ensemble_xgb.template +20 -21
  43. workbench/model_scripts/custom_models/uq_models/gaussian_process.template +5 -11
  44. workbench/model_scripts/custom_models/uq_models/meta_uq.template +166 -62
  45. workbench/model_scripts/custom_models/uq_models/ngboost.template +30 -18
  46. workbench/model_scripts/custom_models/uq_models/proximity.py +261 -235
  47. workbench/model_scripts/custom_models/uq_models/requirements.txt +1 -3
  48. workbench/model_scripts/ensemble_xgb/ensemble_xgb.template +15 -17
  49. workbench/model_scripts/pytorch_model/generated_model_script.py +390 -188
  50. workbench/model_scripts/pytorch_model/pytorch.template +387 -176
  51. workbench/model_scripts/scikit_learn/generated_model_script.py +7 -12
  52. workbench/model_scripts/scikit_learn/scikit_learn.template +4 -9
  53. workbench/model_scripts/script_generation.py +19 -10
  54. workbench/model_scripts/uq_models/generated_model_script.py +605 -0
  55. workbench/model_scripts/uq_models/mapie.template +605 -0
  56. workbench/model_scripts/uq_models/requirements.txt +1 -0
  57. workbench/model_scripts/xgb_model/generated_model_script.py +37 -46
  58. workbench/model_scripts/xgb_model/xgb_model.template +44 -46
  59. workbench/repl/workbench_shell.py +28 -14
  60. workbench/scripts/endpoint_test.py +162 -0
  61. workbench/scripts/lambda_test.py +73 -0
  62. workbench/scripts/ml_pipeline_batch.py +137 -0
  63. workbench/scripts/ml_pipeline_sqs.py +186 -0
  64. workbench/scripts/monitor_cloud_watch.py +20 -100
  65. workbench/utils/aws_utils.py +4 -3
  66. workbench/utils/chem_utils/__init__.py +0 -0
  67. workbench/utils/chem_utils/fingerprints.py +134 -0
  68. workbench/utils/chem_utils/misc.py +194 -0
  69. workbench/utils/chem_utils/mol_descriptors.py +483 -0
  70. workbench/utils/chem_utils/mol_standardize.py +450 -0
  71. workbench/utils/chem_utils/mol_tagging.py +348 -0
  72. workbench/utils/chem_utils/projections.py +209 -0
  73. workbench/utils/chem_utils/salts.py +256 -0
  74. workbench/utils/chem_utils/sdf.py +292 -0
  75. workbench/utils/chem_utils/toxicity.py +250 -0
  76. workbench/utils/chem_utils/vis.py +253 -0
  77. workbench/utils/chemprop_utils.py +760 -0
  78. workbench/utils/cloudwatch_handler.py +1 -1
  79. workbench/utils/cloudwatch_utils.py +137 -0
  80. workbench/utils/config_manager.py +3 -7
  81. workbench/utils/endpoint_utils.py +5 -7
  82. workbench/utils/license_manager.py +2 -6
  83. workbench/utils/model_utils.py +95 -34
  84. workbench/utils/monitor_utils.py +44 -62
  85. workbench/utils/pandas_utils.py +3 -3
  86. workbench/utils/pytorch_utils.py +526 -0
  87. workbench/utils/shap_utils.py +10 -2
  88. workbench/utils/workbench_logging.py +0 -3
  89. workbench/utils/workbench_sqs.py +1 -1
  90. workbench/utils/xgboost_model_utils.py +371 -156
  91. workbench/web_interface/components/model_plot.py +7 -1
  92. workbench/web_interface/components/plugin_unit_test.py +5 -2
  93. workbench/web_interface/components/plugins/dashboard_status.py +3 -1
  94. workbench/web_interface/components/plugins/generated_compounds.py +1 -1
  95. workbench/web_interface/components/plugins/model_details.py +9 -7
  96. workbench/web_interface/components/plugins/scatter_plot.py +3 -3
  97. {workbench-0.8.160.dist-info → workbench-0.8.202.dist-info}/METADATA +27 -6
  98. {workbench-0.8.160.dist-info → workbench-0.8.202.dist-info}/RECORD +102 -86
  99. {workbench-0.8.160.dist-info → workbench-0.8.202.dist-info}/entry_points.txt +4 -0
  100. {workbench-0.8.160.dist-info → workbench-0.8.202.dist-info}/licenses/LICENSE +1 -1
  101. workbench/model_scripts/custom_models/chem_info/local_utils.py +0 -769
  102. workbench/model_scripts/custom_models/chem_info/tautomerize.py +0 -83
  103. workbench/model_scripts/custom_models/proximity/generated_model_script.py +0 -138
  104. workbench/model_scripts/custom_models/uq_models/generated_model_script.py +0 -393
  105. workbench/model_scripts/custom_models/uq_models/mapie_xgb.template +0 -203
  106. workbench/model_scripts/ensemble_xgb/generated_model_script.py +0 -279
  107. workbench/model_scripts/quant_regression/quant_regression.template +0 -279
  108. workbench/model_scripts/quant_regression/requirements.txt +0 -1
  109. workbench/utils/chem_utils.py +0 -1556
  110. workbench/utils/execution_environment.py +0 -211
  111. workbench/utils/fast_inference.py +0 -167
  112. workbench/utils/resource_utils.py +0 -39
  113. {workbench-0.8.160.dist-info → workbench-0.8.202.dist-info}/WHEEL +0 -0
  114. {workbench-0.8.160.dist-info → workbench-0.8.202.dist-info}/top_level.txt +0 -0
workbench/core/views/view_utils.py CHANGED
@@ -296,15 +296,15 @@ if __name__ == "__main__":
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  print("View Details on the FeatureSet Table...")
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  print(view_details(my_data_source.table, my_data_source.database, my_data_source.boto3_session))
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- print("View Details on the Training View...")
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- training_view = fs.view("training")
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+ print("View Details on the Display View...")
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+ training_view = fs.view("display")
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  print(view_details(training_view.table, training_view.database, my_data_source.boto3_session))
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  # Test get_column_list
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  print(get_column_list(my_data_source))
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- # Test get_column_list (with training view)
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- training_table = fs.view("training").table
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+ # Test get_column_list (with display view)
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+ training_table = fs.view("display").table
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  print(get_column_list(my_data_source, training_table))
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  # Test list_views