workbench 0.8.177__py3-none-any.whl → 0.8.227__py3-none-any.whl

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Files changed (140) hide show
  1. workbench/__init__.py +1 -0
  2. workbench/algorithms/dataframe/__init__.py +1 -2
  3. workbench/algorithms/dataframe/compound_dataset_overlap.py +321 -0
  4. workbench/algorithms/dataframe/feature_space_proximity.py +168 -75
  5. workbench/algorithms/dataframe/fingerprint_proximity.py +422 -86
  6. workbench/algorithms/dataframe/projection_2d.py +44 -21
  7. workbench/algorithms/dataframe/proximity.py +259 -305
  8. workbench/algorithms/graph/light/proximity_graph.py +12 -11
  9. workbench/algorithms/models/cleanlab_model.py +382 -0
  10. workbench/algorithms/models/noise_model.py +388 -0
  11. workbench/algorithms/sql/column_stats.py +0 -1
  12. workbench/algorithms/sql/correlations.py +0 -1
  13. workbench/algorithms/sql/descriptive_stats.py +0 -1
  14. workbench/algorithms/sql/outliers.py +3 -3
  15. workbench/api/__init__.py +5 -1
  16. workbench/api/df_store.py +17 -108
  17. workbench/api/endpoint.py +14 -12
  18. workbench/api/feature_set.py +117 -11
  19. workbench/api/meta.py +0 -1
  20. workbench/api/meta_model.py +289 -0
  21. workbench/api/model.py +52 -21
  22. workbench/api/parameter_store.py +3 -52
  23. workbench/cached/cached_meta.py +0 -1
  24. workbench/cached/cached_model.py +49 -11
  25. workbench/core/artifacts/__init__.py +11 -2
  26. workbench/core/artifacts/artifact.py +5 -5
  27. workbench/core/artifacts/df_store_core.py +114 -0
  28. workbench/core/artifacts/endpoint_core.py +319 -204
  29. workbench/core/artifacts/feature_set_core.py +249 -45
  30. workbench/core/artifacts/model_core.py +135 -82
  31. workbench/core/artifacts/parameter_store_core.py +98 -0
  32. workbench/core/cloud_platform/cloud_meta.py +0 -1
  33. workbench/core/pipelines/pipeline_executor.py +1 -1
  34. workbench/core/transforms/features_to_model/features_to_model.py +60 -44
  35. workbench/core/transforms/model_to_endpoint/model_to_endpoint.py +43 -10
  36. workbench/core/transforms/pandas_transforms/pandas_to_features.py +38 -2
  37. workbench/core/views/training_view.py +113 -42
  38. workbench/core/views/view.py +53 -3
  39. workbench/core/views/view_utils.py +4 -4
  40. workbench/model_script_utils/model_script_utils.py +339 -0
  41. workbench/model_script_utils/pytorch_utils.py +405 -0
  42. workbench/model_script_utils/uq_harness.py +277 -0
  43. workbench/model_scripts/chemprop/chemprop.template +774 -0
  44. workbench/model_scripts/chemprop/generated_model_script.py +774 -0
  45. workbench/model_scripts/chemprop/model_script_utils.py +339 -0
  46. workbench/model_scripts/chemprop/requirements.txt +3 -0
  47. workbench/model_scripts/custom_models/chem_info/fingerprints.py +175 -0
  48. workbench/model_scripts/custom_models/chem_info/mol_descriptors.py +0 -1
  49. workbench/model_scripts/custom_models/chem_info/molecular_descriptors.py +0 -1
  50. workbench/model_scripts/custom_models/chem_info/morgan_fingerprints.py +1 -2
  51. workbench/model_scripts/custom_models/proximity/feature_space_proximity.py +194 -0
  52. workbench/model_scripts/custom_models/proximity/feature_space_proximity.template +8 -10
  53. workbench/model_scripts/custom_models/uq_models/bayesian_ridge.template +7 -8
  54. workbench/model_scripts/custom_models/uq_models/ensemble_xgb.template +20 -21
  55. workbench/model_scripts/custom_models/uq_models/feature_space_proximity.py +194 -0
  56. workbench/model_scripts/custom_models/uq_models/gaussian_process.template +5 -11
  57. workbench/model_scripts/custom_models/uq_models/ngboost.template +15 -16
  58. workbench/model_scripts/ensemble_xgb/ensemble_xgb.template +15 -17
  59. workbench/model_scripts/meta_model/generated_model_script.py +209 -0
  60. workbench/model_scripts/meta_model/meta_model.template +209 -0
  61. workbench/model_scripts/pytorch_model/generated_model_script.py +443 -499
  62. workbench/model_scripts/pytorch_model/model_script_utils.py +339 -0
  63. workbench/model_scripts/pytorch_model/pytorch.template +440 -496
  64. workbench/model_scripts/pytorch_model/pytorch_utils.py +405 -0
  65. workbench/model_scripts/pytorch_model/requirements.txt +1 -1
  66. workbench/model_scripts/pytorch_model/uq_harness.py +277 -0
  67. workbench/model_scripts/scikit_learn/generated_model_script.py +7 -12
  68. workbench/model_scripts/scikit_learn/scikit_learn.template +4 -9
  69. workbench/model_scripts/script_generation.py +15 -12
  70. workbench/model_scripts/uq_models/generated_model_script.py +248 -0
  71. workbench/model_scripts/xgb_model/generated_model_script.py +371 -403
  72. workbench/model_scripts/xgb_model/model_script_utils.py +339 -0
  73. workbench/model_scripts/xgb_model/uq_harness.py +277 -0
  74. workbench/model_scripts/xgb_model/xgb_model.template +367 -399
  75. workbench/repl/workbench_shell.py +18 -14
  76. workbench/resources/open_source_api.key +1 -1
  77. workbench/scripts/endpoint_test.py +162 -0
  78. workbench/scripts/lambda_test.py +73 -0
  79. workbench/scripts/meta_model_sim.py +35 -0
  80. workbench/scripts/ml_pipeline_sqs.py +122 -6
  81. workbench/scripts/training_test.py +85 -0
  82. workbench/themes/dark/custom.css +59 -0
  83. workbench/themes/dark/plotly.json +5 -5
  84. workbench/themes/light/custom.css +153 -40
  85. workbench/themes/light/plotly.json +9 -9
  86. workbench/themes/midnight_blue/custom.css +59 -0
  87. workbench/utils/aws_utils.py +0 -1
  88. workbench/utils/chem_utils/fingerprints.py +87 -46
  89. workbench/utils/chem_utils/mol_descriptors.py +0 -1
  90. workbench/utils/chem_utils/projections.py +16 -6
  91. workbench/utils/chem_utils/vis.py +25 -27
  92. workbench/utils/chemprop_utils.py +141 -0
  93. workbench/utils/config_manager.py +2 -6
  94. workbench/utils/endpoint_utils.py +5 -7
  95. workbench/utils/license_manager.py +2 -6
  96. workbench/utils/markdown_utils.py +57 -0
  97. workbench/utils/meta_model_simulator.py +499 -0
  98. workbench/utils/metrics_utils.py +256 -0
  99. workbench/utils/model_utils.py +260 -76
  100. workbench/utils/pipeline_utils.py +0 -1
  101. workbench/utils/plot_utils.py +159 -34
  102. workbench/utils/pytorch_utils.py +87 -0
  103. workbench/utils/shap_utils.py +11 -57
  104. workbench/utils/theme_manager.py +95 -30
  105. workbench/utils/xgboost_local_crossfold.py +267 -0
  106. workbench/utils/xgboost_model_utils.py +127 -220
  107. workbench/web_interface/components/experiments/outlier_plot.py +0 -1
  108. workbench/web_interface/components/model_plot.py +16 -2
  109. workbench/web_interface/components/plugin_unit_test.py +5 -3
  110. workbench/web_interface/components/plugins/ag_table.py +2 -4
  111. workbench/web_interface/components/plugins/confusion_matrix.py +3 -6
  112. workbench/web_interface/components/plugins/model_details.py +48 -80
  113. workbench/web_interface/components/plugins/scatter_plot.py +192 -92
  114. workbench/web_interface/components/settings_menu.py +184 -0
  115. workbench/web_interface/page_views/main_page.py +0 -1
  116. {workbench-0.8.177.dist-info → workbench-0.8.227.dist-info}/METADATA +31 -17
  117. {workbench-0.8.177.dist-info → workbench-0.8.227.dist-info}/RECORD +121 -106
  118. {workbench-0.8.177.dist-info → workbench-0.8.227.dist-info}/entry_points.txt +4 -0
  119. {workbench-0.8.177.dist-info → workbench-0.8.227.dist-info}/licenses/LICENSE +1 -1
  120. workbench/core/cloud_platform/aws/aws_df_store.py +0 -404
  121. workbench/core/cloud_platform/aws/aws_parameter_store.py +0 -280
  122. workbench/model_scripts/custom_models/meta_endpoints/example.py +0 -53
  123. workbench/model_scripts/custom_models/proximity/generated_model_script.py +0 -138
  124. workbench/model_scripts/custom_models/proximity/proximity.py +0 -384
  125. workbench/model_scripts/custom_models/uq_models/generated_model_script.py +0 -494
  126. workbench/model_scripts/custom_models/uq_models/mapie.template +0 -494
  127. workbench/model_scripts/custom_models/uq_models/meta_uq.template +0 -386
  128. workbench/model_scripts/custom_models/uq_models/proximity.py +0 -384
  129. workbench/model_scripts/ensemble_xgb/generated_model_script.py +0 -279
  130. workbench/model_scripts/quant_regression/quant_regression.template +0 -279
  131. workbench/model_scripts/quant_regression/requirements.txt +0 -1
  132. workbench/themes/quartz/base_css.url +0 -1
  133. workbench/themes/quartz/custom.css +0 -117
  134. workbench/themes/quartz/plotly.json +0 -642
  135. workbench/themes/quartz_dark/base_css.url +0 -1
  136. workbench/themes/quartz_dark/custom.css +0 -131
  137. workbench/themes/quartz_dark/plotly.json +0 -642
  138. workbench/utils/resource_utils.py +0 -39
  139. {workbench-0.8.177.dist-info → workbench-0.8.227.dist-info}/WHEEL +0 -0
  140. {workbench-0.8.177.dist-info → workbench-0.8.227.dist-info}/top_level.txt +0 -0
@@ -1,131 +0,0 @@
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- h1, h2, h3, h4 {
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- color: rgb(220, 220, 220); /* We want the headers off white */
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- }
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- body {
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- color: rgb(180, 180, 180); /* We want the text dim white */
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- }
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-
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- /* Custom CSS to style bold text */
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- b, strong {
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- color: rgb(120, 120, 240); /* Replace with your desired RGB color */
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- }
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-
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- /* Custom CSS to style italic text */
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- i, em {
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- color: rgb(160, 120, 240); /* Replace with your desired RGB color */
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- }
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-
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- /* Default link color */
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- a {
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- color: rgb(120, 120, 240); /* Change to your preferred color */
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- }
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-
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- /* Reduce spacing around lists */
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- p {
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- margin-bottom: 0 !important;
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- }
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- ul, ol {
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- margin-top: 0 !important;
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- margin-bottom: 0.25em !important;
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- }
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-
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- /* Hover effect */
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- a:hover {
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- color: rgb(160, 160, 255); /* Change hover color */
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- }
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-
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- /* AgGrid custom CSS */
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-
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- /* There's a one pixel border around the grid that we want to remove */
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- .ag-root-wrapper {
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- border: none !important; /* Force removal with !important */
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- }
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-
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-
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- /* Box shadow and rounded corners for all AgGrid themes */
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- [class*="ag-theme-"] {
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- box-shadow: 2px 2px 6px 5px rgba(0, 0, 0, 0.25);
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- border-radius: 12px; /* Rounded corners */
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- border: 0.5px solid rgba(0, 0, 0, 0.5);
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- margin: 0;
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- padding: 0;
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- }
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-
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- /* Apply styling to Workbench containers */
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- .workbench-container {
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- box-shadow: 2px 2px 6px 5px rgba(0, 0, 0, 0.25);
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- border-radius: 12px; /* Rounded corners */
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- background-color: rgb(40, 40, 40); /* Dark background */
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- }
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-
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- /* Apply styling to Workbench Offsets */
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- .workbench-offset {
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- box-shadow: 1px 1px 3px 2px rgba(0, 0, 0, 0.25);
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- border-radius: 12px; /* Rounded corners */
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- }
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-
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- /* Apply styling to custom tooltips */
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- .custom-tooltip {
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- background-color: rgba(40, 40, 40, 1.0);
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- box-shadow: 2px 2px 6px 5px rgba(0, 0, 0, 0.25);
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- border-radius: 25px; /* Rounded corners */
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- overflow: hidden; /* Ensure contents fit inside the rounded corners */
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- border: 2px solid rgba(128, 128, 128, 1); /* 1-pixel grey */
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- }
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-
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- /* Some of the HTML/Markdown will use color hints like 'green-text' or 'blue-text' */
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- .green-text {
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- color: rgb(140, 255, 140);
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- }
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-
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- .blue-text {
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- color: rgb(140, 140, 255);
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- }
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-
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- .pink-text {
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- color: rgb(240, 140, 240);
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- }
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-
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- .red-text {
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- color: rgb(255, 140, 140);
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- }
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-
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- .orange-text {
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- color: rgb(255, 195, 140);
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- }
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-
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- .purple-text {
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- color: rgb(160, 120, 240);
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- }
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-
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- .alert {
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- color: rgb(255, 100, 140);
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- }
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-
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- .warning {
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- color: rgb(255, 165, 110);
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- }
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-
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- .good {
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- color: rgb(100, 255, 100);
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- }
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-
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- /* Table styling */
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- table {
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- width: 100%;
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- }
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-
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- th {
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- padding: 10px;
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- border: 1px solid #444;
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- background-color: rgb(40, 40, 40);
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- color: rgb(160, 120, 240);
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- font-weight: bold;
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- text-align: center !important;
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- }
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- td {
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- padding: 5px;
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- border: 0.5px solid #444;
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- text-align: center !important;
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- }