workbench 0.8.219__py3-none-any.whl → 0.8.224__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 (27) hide show
  1. workbench/algorithms/dataframe/compound_dataset_overlap.py +321 -0
  2. workbench/algorithms/dataframe/fingerprint_proximity.py +190 -31
  3. workbench/algorithms/dataframe/projection_2d.py +8 -2
  4. workbench/algorithms/dataframe/proximity.py +3 -0
  5. workbench/api/feature_set.py +0 -1
  6. workbench/core/artifacts/feature_set_core.py +183 -228
  7. workbench/core/transforms/features_to_model/features_to_model.py +2 -8
  8. workbench/core/transforms/model_to_endpoint/model_to_endpoint.py +2 -0
  9. workbench/model_scripts/chemprop/chemprop.template +193 -68
  10. workbench/model_scripts/chemprop/generated_model_script.py +198 -73
  11. workbench/model_scripts/pytorch_model/generated_model_script.py +3 -3
  12. workbench/model_scripts/xgb_model/generated_model_script.py +3 -3
  13. workbench/scripts/ml_pipeline_sqs.py +71 -2
  14. workbench/themes/light/custom.css +7 -1
  15. workbench/themes/midnight_blue/custom.css +34 -0
  16. workbench/utils/chem_utils/projections.py +16 -6
  17. workbench/utils/model_utils.py +0 -1
  18. workbench/utils/plot_utils.py +146 -28
  19. workbench/utils/theme_manager.py +95 -30
  20. workbench/web_interface/components/plugins/scatter_plot.py +152 -66
  21. workbench/web_interface/components/settings_menu.py +184 -0
  22. {workbench-0.8.219.dist-info → workbench-0.8.224.dist-info}/METADATA +4 -13
  23. {workbench-0.8.219.dist-info → workbench-0.8.224.dist-info}/RECORD +27 -25
  24. {workbench-0.8.219.dist-info → workbench-0.8.224.dist-info}/WHEEL +0 -0
  25. {workbench-0.8.219.dist-info → workbench-0.8.224.dist-info}/entry_points.txt +0 -0
  26. {workbench-0.8.219.dist-info → workbench-0.8.224.dist-info}/licenses/LICENSE +0 -0
  27. {workbench-0.8.219.dist-info → workbench-0.8.224.dist-info}/top_level.txt +0 -0
@@ -2,11 +2,12 @@ workbench/__init__.py,sha256=Kbp7lpicM-LH4ODhViZyas4uuvlDUzZQW8Dioks19Dc,1241
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  workbench/algorithms/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  workbench/algorithms/dataframe/Readme.md,sha256=ZoCEi2BRJ4ZH0wlkFELTV_njIvYt7Wnhanuv4eoFluw,378
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  workbench/algorithms/dataframe/__init__.py,sha256=AXpwD4WYOk7odNS9vaKSO0DM-bMRuC93faq0JAltQ54,419
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+ workbench/algorithms/dataframe/compound_dataset_overlap.py,sha256=rE3UvPnDDUAQXcZOHde2W4HdVixak4BVTM6ftolL4-Y,12694
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  workbench/algorithms/dataframe/data_source_eda.py,sha256=WgVL6tzBCw1tznQr8RQ6daQnTxQ0-DQUiMwbjztVMSU,1606
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  workbench/algorithms/dataframe/feature_space_proximity.py,sha256=FYsQd5Lf5CrSWi-1Dcs_NVFN86izifxkWk1-EOvEV54,6950
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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/storage/aggregation.py,sha256=VuTb7A6Vh6IS5djZeItvOLnnEOlf7tzMQ8OaYIuftvU,2852
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  workbench/algorithms/dataframe/storage/feature_resolution.py,sha256=w_iLf8EFTg7Jc5laH-bsq8MEtZVqcg05W-GihCqR-r4,9450
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  workbench/algorithms/dataframe/storage/feature_spider.py,sha256=uIZ4JHIKuhpy08wBFReSrohb5DGxx8vGroHUbjPm1jE,14353
@@ -34,7 +35,7 @@ workbench/api/compound.py,sha256=kf5EaM5qjWwsZutcxqj9IC_MPnDV1uVHDMns9OA_GOo,254
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  workbench/api/data_source.py,sha256=Ngz36YZWxFfpJbmURhM1LQPYjh5kdpZNGo6_fCRePbA,8321
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  workbench/api/df_store.py,sha256=1qSYM3Xb4MwMMTMaF3CX0hOCEzhIbnra5Deivg4cryk,3014
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  workbench/api/endpoint.py,sha256=tvPINPv_EFwphuZ3tv09jwO6dee-DRH371ZzXrrUxfM,3897
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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/graph_store.py,sha256=LremJyPrQFgsHb7hxsctuCsoxx3p7TKtaY5qALHe6pc,4372
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  workbench/api/meta_model.py,sha256=2DpjjBSw60QPMWQ2sTu2492PrFWFMXK8hH9U13gXzi8,11226
@@ -59,7 +60,7 @@ workbench/core/artifacts/data_source_abstract.py,sha256=5IRCzFVK-17cd4NXPMRfx99v
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  workbench/core/artifacts/df_store_core.py,sha256=AueNr_JvuLLu_ByE7cb3u-isH9u0Q7cMP-UCgCX-Ctg,3536
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  workbench/core/artifacts/endpoint_core.py,sha256=fLOxgwNmbsrOpKafXN8zLCzazKdpJQZr2zanKJ14KRc,54057
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- workbench/core/artifacts/feature_set_core.py,sha256=zR6gia7V6JeUHaKYzQRGQwF1j0Z5DBcM8oqGPS1pox4,39344
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+ workbench/core/artifacts/feature_set_core.py,sha256=HjZd_RoP07piwALzt0eAjk3co-YJ6B88UdEfv-7Kx40,39404
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  workbench/core/artifacts/model_core.py,sha256=wPkpdRlxnAXMqsDtJGPotGFO146Hm7NCfYbImHwZo9c,52343
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  workbench/core/artifacts/parameter_store_core.py,sha256=sHvjJMuybM4qdcKhH-Sx6Ur6Yn5ozA3QHwtidsnhyG8,2867
@@ -105,9 +106,9 @@ workbench/core/transforms/features_to_features/__init__.py,sha256=47DEQpj8HBSa-_
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  workbench/core/transforms/features_to_features/heavy/emr/Readme.md,sha256=YtQgCEQeKe0CQXQkhzMTYq9xOtCsCYb5P5LW2BmRKWQ,68
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  workbench/core/transforms/features_to_features/heavy/glue/Readme.md,sha256=TuyCatWfoDr99zUwvOcxf-TqMkQzaMqXlj5nmFcRzfo,48
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- workbench/core/transforms/features_to_model/features_to_model.py,sha256=Xbw20zMeeOKAueNeIWaRNQJFrw8N465qC3TkW0eGdu8,21074
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+ workbench/core/transforms/features_to_model/features_to_model.py,sha256=stTOKAh_OJaI4ao6G8GRECa78sViaJXBzwt9myK5joM,20892
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- workbench/core/transforms/model_to_endpoint/model_to_endpoint.py,sha256=a_y4IGrhj-ZtKcAYDwsnM44y1hqRhhGsGxgadxgqcaM,8028
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+ workbench/core/transforms/model_to_endpoint/model_to_endpoint.py,sha256=MGsc-pRNxTpDQz8i3DmYCIAAVyZOKmWBDFmkQHt2h4Y,8152
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  workbench/core/transforms/pandas_transforms/__init__.py,sha256=xL4MT8-fZ1SFqDbTLc8XyxjupHtB1YR6Ej0AC2nwd7I,894
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  workbench/core/transforms/pandas_transforms/data_to_pandas.py,sha256=sJHPeuNF8Q8aQqgRnkdWkyvur5cbggdUVIwR-xF3Dlo,3621
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@@ -129,8 +130,8 @@ workbench/model_script_utils/model_script_utils.py,sha256=rGPdjxmQUPcZNXK_8nKYQW
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- workbench/model_scripts/chemprop/chemprop.template,sha256=EF1otxEJGPKm_iZibbWBUvjWhQY0G8jnPK8d_A7OnS8,29416
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- workbench/model_scripts/chemprop/generated_model_script.py,sha256=4WqqqkUlUSf1EEgzZk-OAFSwoif5drjwitEko0rlI38,30093
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+ workbench/model_scripts/chemprop/chemprop.template,sha256=0d_7Pmna6UCR1lyx6cdXnP9eC_sSXW9dOqXx-5W0MX4,35814
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+ workbench/model_scripts/chemprop/generated_model_script.py,sha256=j-XxQ0qLDQpWykAkuv4p2hmFxedriL30muw6pOc2W-c,36003
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  workbench/model_scripts/custom_models/chem_info/Readme.md,sha256=mH1lxJ4Pb7F5nBnVXaiuxpi8zS_yjUw_LBJepVKXhlA,574
@@ -158,7 +159,7 @@ workbench/model_scripts/ensemble_xgb/ensemble_xgb.template,sha256=lMEx0IkawcpTI5
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- workbench/model_scripts/pytorch_model/generated_model_script.py,sha256=ma2JOiCxCZfq94jvIsDoCa2VQBwKf-trj9QMpaa0VEQ,21108
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+ workbench/model_scripts/pytorch_model/generated_model_script.py,sha256=FEpTjCDSbw-xAqLNGXas90KsN2-h7qs78nc24VNeBx8,25348
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@@ -168,7 +169,7 @@ workbench/model_scripts/scikit_learn/generated_model_script.py,sha256=xhQIglpAgP
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- workbench/model_scripts/xgb_model/generated_model_script.py,sha256=VkgU9jXvWzTjPsq9JoIRJGKYJE-aj3-z7gTOc5f6hH4,18376
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+ workbench/model_scripts/xgb_model/generated_model_script.py,sha256=ENLuKqbRAVrqNymtcrJcYSm1eE4KUgU-oZN4PMalOZg,22647
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@@ -183,7 +184,7 @@ workbench/scripts/glue_launcher.py,sha256=bIKQvfGxpAhzbeNvTnHfRW_5kQhY-169_868Zn
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- workbench/scripts/ml_pipeline_sqs.py,sha256=5c8qX-SoV4htOUcSXk4OzD7BQskCnaA7cLMiF4Et24c,6666
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+ workbench/scripts/ml_pipeline_sqs.py,sha256=s9V7l4dogEYXtTyNFsgYMDiZoPnG3Zq3ITcVDGoyH8g,8703
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@@ -194,11 +195,11 @@ workbench/themes/dark/custom.css,sha256=hw5R9JSH40ZvtSo1GXRqDb4XDze6uiGkU0IL5flZ
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@@ -237,12 +238,12 @@ workbench/utils/log_utils.py,sha256=7n1NJXO_jUX82e6LWAQug6oPo3wiPDBYsqk9gsYab_A,
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- workbench/utils/model_utils.py,sha256=jiybuv6gGE-p2i2JEQcyAY-ffigtuzZFNvp_rHKCi3A,19284
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+ workbench/utils/plot_utils.py,sha256=iW7kjUgBTioeRi9IIZN7YRgXwuxQks9ApAihn-j7zkY,11022
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@@ -253,7 +254,7 @@ workbench/utils/shap_utils.py,sha256=FeFNRH5mJTbuHlpHyFJgjHcU5BU7UthJL1Gb5Gl8_zw
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  workbench/utils/workbench_cache.py,sha256=IQchxB81iR4eVggHBxUJdXxUCRkqWz1jKe5gxN3z6yc,5657
@@ -268,7 +269,7 @@ workbench/utils/chem_utils/misc.py,sha256=Nevf8_opu-uIPrv_1_0ubuFVVo2_fGUkMoLAHB
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  workbench/utils/chem_utils/mol_descriptors.py,sha256=c8gkHZ-8s3HJaW9zN9pnYGK7YVW8Y0xFqQ1G_ysrF2Y,18789
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  workbench/utils/chem_utils/mol_standardize.py,sha256=qPLCdVMSXMOWN-01O1isg2zq7eQyFAI0SNatHkRq1uw,17524
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  workbench/utils/chem_utils/mol_tagging.py,sha256=8Bt6gHvyN8B2jvVuz12JgYMHVLDkCLnEPAfqkyMEoMc,9995
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- workbench/utils/chem_utils/projections.py,sha256=smV-VTB-pqRrgn4DXyDIpuCYcopJdPZ54YoCQv60JY0,7480
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+ workbench/utils/chem_utils/projections.py,sha256=V__MUp9zoCJcsTUS3REwIZv28fKIxc_Zd9BPBylLIkw,7977
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  workbench/utils/chem_utils/salts.py,sha256=ZzFb6Z71Z_kMjVF-PKwHx0fn9pN9rPMj-oEY8Nt5JWA,9095
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  workbench/utils/chem_utils/sdf.py,sha256=wucyMtnmdg6onBa5N_sX6ONDE4PThJokImFxCBk22RI,10319
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  workbench/utils/chem_utils/toxicity.py,sha256=OmVvR05XjP8rLteQ0gjlC5tRh3WitjoahPnSLPhbUXQ,10195
@@ -281,6 +282,7 @@ workbench/web_interface/components/model_plot.py,sha256=9KSILXvq1L_DUZszj5ozWwi4
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  workbench/web_interface/components/plugin_interface.py,sha256=jGRq4igUTVXUT4sDqqsKKI2yjilV0ORNBQq6CjEWE84,9563
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  workbench/web_interface/components/plugin_unit_test.py,sha256=Lx3HhIMHzrwDUYs2bADSFYzQq3sFHS9RyA415hyUOdc,7747
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  workbench/web_interface/components/regression_plot.py,sha256=k18Bd0fcH7ig6kL5GqC_dINci3_YLle_fSEM32zXtzY,3342
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+ workbench/web_interface/components/settings_menu.py,sha256=JHh7kfLtpkWCVQMdcKU_Qby3GMJ5GoOQrZOhbEiN-Fw,6609
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  workbench/web_interface/components/violin_plots.py,sha256=3_T85hIs_R_WZpfFkSrqY2eYXmYzWsywDqsLhB7W1RQ,5320
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  workbench/web_interface/components/experiments/dashboard_metric_plots.py,sha256=DPIw13tO9XOGxA6IeRPLgl-C3XUJ2N287JkSEg73Rjg,2984
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  workbench/web_interface/components/experiments/outlier_plot.py,sha256=5bWsmJEXyt50npeQxLHXCPtiq4WRVgg938Sl0DVjNWg,3647
@@ -297,7 +299,7 @@ workbench/web_interface/components/plugins/molecule_panel.py,sha256=xGCEI5af8F5l
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  workbench/web_interface/components/plugins/molecule_viewer.py,sha256=xavixcu4RNzh6Nj_-3-XlK09DgpNx5jGmo3wEPNftiE,4529
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  workbench/web_interface/components/plugins/pipeline_details.py,sha256=caiFIakHk-1dGGNW7wlio2X7iAm2_tCNbSjDzoRWGEk,5534
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  workbench/web_interface/components/plugins/proximity_mini_graph.py,sha256=b_YYnvLczJUhaDbrrXnyjUDYF7C4R4ufCZXtJiyRnJ0,7233
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- workbench/web_interface/components/plugins/scatter_plot.py,sha256=p2mXBKXT25uVfU9Ps3xSx5q1dxRcL9z6tPEyhfoXQ0A,18945
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+ workbench/web_interface/components/plugins/scatter_plot.py,sha256=quF4oVUsuVOnqQk7_ix-JIZD4LkpI8IeSvSIeNCLSZQ,22582
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  workbench/web_interface/components/plugins/shap_summary_plot.py,sha256=_V-xxVehU-60IpYWvAqTW5x_6u6pbjz9mI8r0ppIXKg,9454
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  workbench/web_interface/page_views/data_sources_page_view.py,sha256=SXNUG6n_eP9i4anddEXd5E9rMRt-R2EyNR-bbe8OQK4,4673
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  workbench/web_interface/page_views/endpoints_page_view.py,sha256=EI3hA18pEn-mAPEzGAw0W-wM8qJR2j_8pQEJlbJCENk,2770
@@ -306,9 +308,9 @@ workbench/web_interface/page_views/main_page.py,sha256=X4-KyGTKLAdxR-Zk2niuLJB2Y
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  workbench/web_interface/page_views/models_page_view.py,sha256=M0bdC7bAzLyIaE2jviY12FF4abdMFZmg6sFuOY_LaGI,2650
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  workbench/web_interface/page_views/page_view.py,sha256=Gh6YnpOGlUejx-bHZAf5pzqoQ1H1R0OSwOpGhOBO06w,455
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  workbench/web_interface/page_views/pipelines_page_view.py,sha256=v2pxrIbsHBcYiblfius3JK766NZ7ciD2yPx0t3E5IJo,2656
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- workbench-0.8.219.dist-info/licenses/LICENSE,sha256=RTBoTMeEwTgEhS-n8vgQ-VUo5qig0PWVd8xFPKU6Lck,1080
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- workbench-0.8.219.dist-info/METADATA,sha256=1Sks6KYtjjg1QqIH6p4Q8d9Dazr3EfuQdcvv0wgsXgE,10525
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- workbench-0.8.219.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- workbench-0.8.219.dist-info/entry_points.txt,sha256=t_9tY7iYku9z96qFZZtUgbWDh_nHtehXxLPLBSpAzeM,566
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- workbench-0.8.219.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
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- workbench-0.8.219.dist-info/RECORD,,
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+ workbench-0.8.224.dist-info/licenses/LICENSE,sha256=RTBoTMeEwTgEhS-n8vgQ-VUo5qig0PWVd8xFPKU6Lck,1080
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+ workbench-0.8.224.dist-info/METADATA,sha256=cVbRbeJqtXHvwRmb4XQnTCyMGJGRHQL2hWhTSMZppLQ,10102
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+ workbench-0.8.224.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ workbench-0.8.224.dist-info/entry_points.txt,sha256=t_9tY7iYku9z96qFZZtUgbWDh_nHtehXxLPLBSpAzeM,566
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+ workbench-0.8.224.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
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+ workbench-0.8.224.dist-info/RECORD,,