workbench 0.8.219__py3-none-any.whl → 0.8.231__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (73) hide show
  1. workbench/__init__.py +1 -0
  2. workbench/algorithms/dataframe/__init__.py +2 -0
  3. workbench/algorithms/dataframe/compound_dataset_overlap.py +321 -0
  4. workbench/algorithms/dataframe/fingerprint_proximity.py +190 -31
  5. workbench/algorithms/dataframe/projection_2d.py +8 -2
  6. workbench/algorithms/dataframe/proximity.py +3 -0
  7. workbench/algorithms/dataframe/smart_aggregator.py +161 -0
  8. workbench/algorithms/sql/column_stats.py +0 -1
  9. workbench/algorithms/sql/correlations.py +0 -1
  10. workbench/algorithms/sql/descriptive_stats.py +0 -1
  11. workbench/api/feature_set.py +0 -1
  12. workbench/api/meta.py +0 -1
  13. workbench/cached/cached_meta.py +0 -1
  14. workbench/cached/cached_model.py +37 -7
  15. workbench/core/artifacts/endpoint_core.py +12 -2
  16. workbench/core/artifacts/feature_set_core.py +238 -225
  17. workbench/core/cloud_platform/cloud_meta.py +0 -1
  18. workbench/core/transforms/features_to_model/features_to_model.py +2 -8
  19. workbench/core/transforms/model_to_endpoint/model_to_endpoint.py +2 -0
  20. workbench/model_script_utils/model_script_utils.py +30 -0
  21. workbench/model_script_utils/uq_harness.py +0 -1
  22. workbench/model_scripts/chemprop/chemprop.template +196 -68
  23. workbench/model_scripts/chemprop/generated_model_script.py +197 -72
  24. workbench/model_scripts/chemprop/model_script_utils.py +30 -0
  25. workbench/model_scripts/custom_models/chem_info/mol_descriptors.py +0 -1
  26. workbench/model_scripts/custom_models/chem_info/molecular_descriptors.py +0 -1
  27. workbench/model_scripts/custom_models/chem_info/morgan_fingerprints.py +0 -1
  28. workbench/model_scripts/pytorch_model/generated_model_script.py +52 -34
  29. workbench/model_scripts/pytorch_model/model_script_utils.py +30 -0
  30. workbench/model_scripts/pytorch_model/pytorch.template +47 -29
  31. workbench/model_scripts/pytorch_model/uq_harness.py +0 -1
  32. workbench/model_scripts/script_generation.py +0 -1
  33. workbench/model_scripts/xgb_model/generated_model_script.py +3 -3
  34. workbench/model_scripts/xgb_model/model_script_utils.py +30 -0
  35. workbench/model_scripts/xgb_model/uq_harness.py +0 -1
  36. workbench/scripts/ml_pipeline_sqs.py +71 -2
  37. workbench/themes/dark/custom.css +85 -8
  38. workbench/themes/dark/plotly.json +6 -6
  39. workbench/themes/light/custom.css +172 -64
  40. workbench/themes/light/plotly.json +9 -9
  41. workbench/themes/midnight_blue/custom.css +82 -29
  42. workbench/themes/midnight_blue/plotly.json +1 -1
  43. workbench/utils/aws_utils.py +0 -1
  44. workbench/utils/chem_utils/mol_descriptors.py +0 -1
  45. workbench/utils/chem_utils/projections.py +16 -6
  46. workbench/utils/chem_utils/vis.py +137 -27
  47. workbench/utils/clientside_callbacks.py +41 -0
  48. workbench/utils/markdown_utils.py +57 -0
  49. workbench/utils/model_utils.py +0 -1
  50. workbench/utils/pipeline_utils.py +0 -1
  51. workbench/utils/plot_utils.py +52 -36
  52. workbench/utils/theme_manager.py +95 -30
  53. workbench/web_interface/components/experiments/outlier_plot.py +0 -1
  54. workbench/web_interface/components/model_plot.py +2 -0
  55. workbench/web_interface/components/plugin_unit_test.py +0 -1
  56. workbench/web_interface/components/plugins/ag_table.py +2 -4
  57. workbench/web_interface/components/plugins/confusion_matrix.py +3 -6
  58. workbench/web_interface/components/plugins/model_details.py +10 -6
  59. workbench/web_interface/components/plugins/scatter_plot.py +184 -85
  60. workbench/web_interface/components/settings_menu.py +185 -0
  61. workbench/web_interface/page_views/main_page.py +0 -1
  62. {workbench-0.8.219.dist-info → workbench-0.8.231.dist-info}/METADATA +34 -41
  63. {workbench-0.8.219.dist-info → workbench-0.8.231.dist-info}/RECORD +67 -69
  64. {workbench-0.8.219.dist-info → workbench-0.8.231.dist-info}/WHEEL +1 -1
  65. workbench/themes/quartz/base_css.url +0 -1
  66. workbench/themes/quartz/custom.css +0 -117
  67. workbench/themes/quartz/plotly.json +0 -642
  68. workbench/themes/quartz_dark/base_css.url +0 -1
  69. workbench/themes/quartz_dark/custom.css +0 -131
  70. workbench/themes/quartz_dark/plotly.json +0 -642
  71. {workbench-0.8.219.dist-info → workbench-0.8.231.dist-info}/entry_points.txt +0 -0
  72. {workbench-0.8.219.dist-info → workbench-0.8.231.dist-info}/licenses/LICENSE +0 -0
  73. {workbench-0.8.219.dist-info → workbench-0.8.231.dist-info}/top_level.txt +0 -0
@@ -3,7 +3,6 @@
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  import pandas as pd
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  from typing import Optional, Tuple
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-
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  # Workbench Imports
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  from workbench.web_interface.page_views.page_view import PageView
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  from workbench.utils.symbols import tag_symbols
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: workbench
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- Version: 0.8.219
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+ Version: 0.8.231
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  Summary: Workbench: A Dashboard and Python API for creating and deploying AWS SageMaker Model Pipelines
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  Author-email: SuperCowPowers LLC <support@supercowpowers.com>
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  License: MIT License
@@ -54,12 +54,13 @@ Requires-Dist: requests>=2.26.0
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  Requires-Dist: rdkit>=2024.9.5
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  Requires-Dist: mordredcommunity>=2.0.6
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  Requires-Dist: workbench-bridges>=0.1.16
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+ Requires-Dist: cleanlab>=2.9.0
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  Provides-Extra: ui
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  Requires-Dist: plotly>=6.0.0; extra == "ui"
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  Requires-Dist: dash>=3.0.0; extra == "ui"
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  Requires-Dist: dash-bootstrap-components>=1.6.0; extra == "ui"
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  Requires-Dist: dash-bootstrap-templates>=1.3.0; extra == "ui"
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- Requires-Dist: dash_ag_grid; extra == "ui"
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+ Requires-Dist: dash_ag_grid>=33.3.3; extra == "ui"
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  Requires-Dist: tabulate>=0.9.0; extra == "ui"
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  Requires-Dist: matplotlib>=3.9.2; extra == "ui"
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  Provides-Extra: dev
@@ -71,66 +72,54 @@ Requires-Dist: flake8; extra == "dev"
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  Requires-Dist: black; extra == "dev"
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  Provides-Extra: all
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  Requires-Dist: networkx>=3.2; extra == "all"
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- Requires-Dist: plotly>=6.0.0; extra == "all"
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- Requires-Dist: dash>=3.0.0; extra == "all"
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- Requires-Dist: dash-bootstrap-components>=1.6.0; extra == "all"
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- Requires-Dist: dash-bootstrap-templates>=1.3.0; extra == "all"
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- Requires-Dist: dash_ag_grid; extra == "all"
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- Requires-Dist: tabulate>=0.9.0; extra == "all"
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- Requires-Dist: pytest; extra == "all"
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- Requires-Dist: pytest-sugar; extra == "all"
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- Requires-Dist: coverage; extra == "all"
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- Requires-Dist: pytest-cov; extra == "all"
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- Requires-Dist: flake8; extra == "all"
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- Requires-Dist: black; extra == "all"
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+ Requires-Dist: workbench[ui]; extra == "all"
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+ Requires-Dist: workbench[dev]; extra == "all"
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  Dynamic: license-file
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- # Recent News
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+ ## Live Dashboard Demo
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+ You can explore a live demo of the Workbench Dashboard at: [Workbench Dashboard Demo](https://workbench-dashboard.com)
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- ### Themes
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+ ## Recent News
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+ **Chemprop Models!** All the rage for the Open ADMET Challenge.
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- Everyone knows that good data science requires... **Some Awesome Themes!**
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+ Workbench now supports:
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+ - Single Task Chemprop Models
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+ - Multi Task Chemprop Models
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+ - Chemprop Hybrid Models (MPNN + Descriptors)
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+ - Foundation Chemprop Models (CheMeleon Pretrained)
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+
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+ Examples:
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+
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+ - [Deploying Chemprop Models](examples/models/chemprop.py)
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+ - [Deploying Foundation Chemprop Models](examples/models/chemprop_foundation.py)
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+
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+ **References**
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+ - [Open ADMET Challenge](https://huggingface.co/spaces/openadmet/OpenADMET-ExpansionRx-Challenge)
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+ - **ChemProp:** Yang et al. "Analyzing Learned Molecular Representations for Property Prediction" *J. Chem. Inf. Model.* 2019 — [GitHub](https://github.com/chemprop/chemprop) | [Paper](https://pubs.acs.org/doi/10.1021/acs.jcim.9b00237)
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+ - [CheMeleon Github](https://github.com/JacksonBurns/chemeleon)
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+
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+ ### Chemprop Action Shots!
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  <td>
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- <a href="https://github.com/user-attachments/assets/82ab4eab-0688-4b93-ad8e-9b954564777b">
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- <img width="400" alt="theme_dark" src="https://github.com/user-attachments/assets/82ab4eab-0688-4b93-ad8e-9b954564777b" />
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- </a>
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- <td>
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- <a href="https://github.com/user-attachments/assets/b63a0789-c144-4048-afb6-f03e3d993680">
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- <img width="400" alt="theme_light" src="https://github.com/user-attachments/assets/b63a0789-c144-4048-afb6-f03e3d993680" />
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+ <a href="https://github.com/user-attachments/assets/a36c6eff-c464-4c9a-9859-a45cd7e35145">
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+ <img width="800" alt="theme_dark" src="https://github.com/user-attachments/assets/a36c6eff-c464-4c9a-9859-a45cd7e35145" />
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  </a>
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  </td>
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  </tr>
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  <tr>
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  <td>
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- <a href="https://github.com/user-attachments/assets/8a59be19-0c5d-42c6-9922-feafb1a1eecd">
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- <img width="400" alt="theme_quartz" src="https://github.com/user-attachments/assets/8a59be19-0c5d-42c6-9922-feafb1a1eecd" />
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- </a>
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- </td>
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- <td>
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- <a href="https://github.com/user-attachments/assets/5b01ec64-8d56-43bf-96c5-7da8ec48f527">
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- <img width="400" alt="theme_quartz_dark" src="https://github.com/user-attachments/assets/5b01ec64-8d56-43bf-96c5-7da8ec48f527" />
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+ <a href="https://github.com/user-attachments/assets/d65ec1da-e04e-44fe-8782-4da0fb50588a">
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+ <img width="800" alt="theme_quartz" src="https://github.com/user-attachments/assets/d65ec1da-e04e-44fe-8782-4da0fb50588a" />
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  </a>
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  </td>
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  </tr>
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  </table>
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- All of the Dashboard pages, subpages, and plugins use our new `ThemeManager()` class. See [Workbench Themes](https://supercowpowers.github.io/workbench/themes/), also big thanks to our friends at [Dash Bootstrap Templates](https://github.com/AnnMarieW/dash-bootstrap-templates)
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- ### Workbench up on the AWS Marketplace
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- Powered by AWS® to accelerate your Machine Learning Pipelines development with our new [Dashboard for ML Pipelines](https://aws.amazon.com/marketplace/pp/prodview-5idedc7uptbqo). Getting started with Workbench is a snap and can be billed through AWS.
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- ### Coming Soon: `v0.9`
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- We're getting ready for our `v0.9` release. Here's the road map: [Workbench RoadMaps](https://supercowpowers.github.io/workbench/road_maps/0_9_0/)
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  # Welcome to Workbench
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  The Workbench framework makes AWS® both easier to use and more powerful. Workbench handles all the details around updating and managing a complex set of AWS Services. With a simple-to-use Python API and a beautiful set of web interfaces, Workbench makes creating AWS ML pipelines a snap. It also dramatically improves both the usability and visibility across the entire spectrum of services: Glue Job, Athena, Feature Store, Models, and Endpoints, Workbench makes it easy to build production ready, AWS powered, machine learning pipelines.
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@@ -168,6 +157,10 @@ For the full instructions for connecting your AWS Account see:
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  - One time AWS Onboarding: [AWS Setup](https://supercowpowers.github.io/workbench/aws_setup/core_stack/)
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+ ### Workbench up on the AWS Marketplace
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+ Powered by AWS® to accelerate your Machine Learning Pipelines development with our new [Dashboard for ML Pipelines](https://aws.amazon.com/marketplace/pp/prodview-5idedc7uptbqo). Getting started with Workbench is a snap and can be billed through AWS.
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  ### Workbench Presentations
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  Even though Workbench makes AWS easier, it's taking something very complex (the full set of AWS ML Pipelines/Services) and making it less complex. Workbench has a depth and breadth of functionality so we've provided higher level conceptual documentation See: [Workbench Presentations](https://supercowpowers.github.io/workbench/presentations/)
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@@ -1,12 +1,14 @@
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- workbench/__init__.py,sha256=Kbp7lpicM-LH4ODhViZyas4uuvlDUzZQW8Dioks19Dc,1241
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+ workbench/__init__.py,sha256=ma3L2v67hV4p10Tcky3RKzUJO-ls1Qx3Sbt4vg5JfOQ,1242
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  workbench/algorithms/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- workbench/algorithms/dataframe/__init__.py,sha256=AXpwD4WYOk7odNS9vaKSO0DM-bMRuC93faq0JAltQ54,419
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+ workbench/algorithms/dataframe/__init__.py,sha256=QHxW2VHYDPBVDkkJMADvew2D3K65s7OYXRYchcPsImY,490
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+ workbench/algorithms/dataframe/compound_dataset_overlap.py,sha256=rE3UvPnDDUAQXcZOHde2W4HdVixak4BVTM6ftolL4-Y,12694
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- workbench/algorithms/dataframe/fingerprint_proximity.py,sha256=MZcWEVho7w18gLCxRUi3jIDlspI3vtymk_wUtwbAL3s,13298
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- workbench/algorithms/dataframe/projection_2d.py,sha256=xO3hfqV8EbHnv3q1wcBz1pfip-UV65tpxU84-uhYE08,8744
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- workbench/algorithms/dataframe/proximity.py,sha256=rjoTtZceaQmuMOwhgARFbm379JdGxqrz_kGFec-Js7A,13203
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+ workbench/algorithms/dataframe/fingerprint_proximity.py,sha256=EJhbiio99-6ZyymswFD69pmLQa2UECclvt2-mWfp3-M,20174
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+ workbench/algorithms/dataframe/projection_2d.py,sha256=UgdAWYXFxCdMGZpWSbRSPbjZAGjaumP7va1FyUnwiIA,9114
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+ workbench/algorithms/dataframe/proximity.py,sha256=Qbgs9uhfQTceXWXf-fc26aYMPsQrZLOHuFUm8KqQHmc,13387
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+ workbench/algorithms/dataframe/smart_aggregator.py,sha256=AZ790s5nxeOezPQzojmVB3DR5Q2kh27-8X8rxmpp0SA,6401
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@@ -23,9 +25,9 @@ workbench/algorithms/models/noise_model.py,sha256=WVCKjda_-p0ovj-Ze6eKmKREO-3rJl
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- workbench/algorithms/sql/column_stats.py,sha256=IwgddvPVITdAvUgxaK_px2IVSEX-jA-8cPIVFoVkbN8,5943
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- workbench/algorithms/sql/correlations.py,sha256=0DMgAkzIdR0cApQ_5vs4CxPSRz1qItcAToz7GAOFqzI,3935
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- workbench/algorithms/sql/descriptive_stats.py,sha256=VxSR5zQi8NmAWrJvOCO3wrmgVHYrwhenSy5Gl0AOqoo,4075
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+ workbench/algorithms/sql/column_stats.py,sha256=Y9XUko5yDdL68hxoQXf7UvOFr5j0PTGyCZNV9WRegOE,5942
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+ workbench/algorithms/sql/correlations.py,sha256=Bthq2kH_E0x_Ux-sWJIYjC6Pz8gVXWBpAal_qHNW1Y4,3934
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+ workbench/algorithms/sql/descriptive_stats.py,sha256=zDYvE3wjNqWt7e3z-Ba3U03ya4QTDoTF-RW7TQdQiWY,4074
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- workbench/api/feature_set.py,sha256=7li_Wdpo8tPQAsxCit293I4g9FvyDi4qv82B89auM9o,10993
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+ workbench/api/feature_set.py,sha256=-21ztp7JDqs7CKF3KtNdPoXppkiDqfb4JVK8xBK9rIY,10966
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- workbench/api/meta.py,sha256=1_9989cPvf3hd3tA-83hLijOGNnhwXAF8aZF45adeDQ,8596
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+ workbench/api/meta.py,sha256=1JxCpLn4JENiWUJaVjGgDL7WqhIy-s1swUbBzprI-uY,8595
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@@ -46,8 +48,8 @@ workbench/cached/__init__.py,sha256=wvTyIFvusv2HjU3yop6OSr3js5_-SZuR8nPmlCuZQJ4,
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- workbench/cached/cached_meta.py,sha256=DTlnb6jblviVmSg9w0F6LRVIuQ_lWBNqGh8vqKP5Baw,12257
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- workbench/cached/cached_model.py,sha256=c2DosGbGLPnlBrjt67uXoMrAVOVS8tsljUTyflpOHac,4340
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+ workbench/cached/cached_meta.py,sha256=wOuqWiXoJPxl2HUlslUvyrUQigrzXWwgMYZFQ9y5k5c,12256
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+ workbench/cached/cached_model.py,sha256=c4KxmHGFgBbHgtb_mJckQcQZEidZtKAtxwmMJd6Tfhk,5684
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