workbench 0.8.217__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.
- workbench/algorithms/dataframe/compound_dataset_overlap.py +321 -0
- workbench/algorithms/dataframe/fingerprint_proximity.py +190 -31
- workbench/algorithms/dataframe/projection_2d.py +8 -2
- workbench/algorithms/dataframe/proximity.py +3 -0
- workbench/algorithms/sql/outliers.py +3 -3
- workbench/api/feature_set.py +0 -1
- workbench/core/artifacts/endpoint_core.py +2 -2
- workbench/core/artifacts/feature_set_core.py +185 -230
- workbench/core/transforms/features_to_model/features_to_model.py +2 -8
- workbench/core/transforms/model_to_endpoint/model_to_endpoint.py +2 -0
- workbench/model_script_utils/model_script_utils.py +15 -11
- workbench/model_scripts/chemprop/chemprop.template +195 -70
- workbench/model_scripts/chemprop/generated_model_script.py +198 -73
- workbench/model_scripts/chemprop/model_script_utils.py +15 -11
- workbench/model_scripts/custom_models/chem_info/fingerprints.py +80 -43
- workbench/model_scripts/pytorch_model/generated_model_script.py +2 -2
- workbench/model_scripts/pytorch_model/model_script_utils.py +15 -11
- workbench/model_scripts/xgb_model/generated_model_script.py +7 -7
- workbench/model_scripts/xgb_model/model_script_utils.py +15 -11
- workbench/scripts/meta_model_sim.py +35 -0
- workbench/scripts/ml_pipeline_sqs.py +71 -2
- workbench/themes/light/custom.css +7 -1
- workbench/themes/midnight_blue/custom.css +34 -0
- workbench/utils/chem_utils/fingerprints.py +80 -43
- workbench/utils/chem_utils/projections.py +16 -6
- workbench/utils/meta_model_simulator.py +41 -13
- workbench/utils/model_utils.py +0 -1
- workbench/utils/plot_utils.py +146 -28
- workbench/utils/shap_utils.py +1 -55
- workbench/utils/theme_manager.py +95 -30
- workbench/web_interface/components/plugins/scatter_plot.py +152 -66
- workbench/web_interface/components/settings_menu.py +184 -0
- {workbench-0.8.217.dist-info → workbench-0.8.224.dist-info}/METADATA +4 -13
- {workbench-0.8.217.dist-info → workbench-0.8.224.dist-info}/RECORD +38 -37
- {workbench-0.8.217.dist-info → workbench-0.8.224.dist-info}/entry_points.txt +1 -0
- workbench/model_scripts/custom_models/meta_endpoints/example.py +0 -53
- workbench/model_scripts/custom_models/uq_models/meta_uq.template +0 -377
- {workbench-0.8.217.dist-info → workbench-0.8.224.dist-info}/WHEEL +0 -0
- {workbench-0.8.217.dist-info → workbench-0.8.224.dist-info}/licenses/LICENSE +0 -0
- {workbench-0.8.217.dist-info → workbench-0.8.224.dist-info}/top_level.txt +0 -0
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@@ -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=
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workbench/algorithms/dataframe/projection_2d.py,sha256=
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workbench/algorithms/dataframe/proximity.py,sha256=
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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
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@@ -26,7 +27,7 @@ workbench/algorithms/sql/__init__.py,sha256=TbOZQwCfx6Tjc3pCCLCiM31wpCX26j5MBNQ6
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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/outliers.py,sha256=
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workbench/algorithms/sql/outliers.py,sha256=LbOYaE3bNR4x-aEIrA2KAX3Aq07ZowRgrW9buCeKisQ,10663
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workbench/algorithms/sql/sample_rows.py,sha256=SRYoGb24QP_iPvOoW9bGZ95yZuseYDtyoNhilfoLu34,2688
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workbench/algorithms/sql/value_counts.py,sha256=F-rZoLTTKv1cHYl2_tDlvWDjczy76uLTr3EMHa-WrEk,3340
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workbench/api/__init__.py,sha256=1JAQKD82biia4h07BRA9ytjxuJUYQqgHvkf8FwpnlVQ,1195
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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
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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.py,sha256=1_9989cPvf3hd3tA-83hLijOGNnhwXAF8aZF45adeDQ,8596
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workbench/api/meta_model.py,sha256=2DpjjBSw60QPMWQ2sTu2492PrFWFMXK8hH9U13gXzi8,11226
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workbench/core/artifacts/data_source_abstract.py,sha256=5IRCzFVK-17cd4NXPMRfx99vQAmQ0WHE5jcm5RfsVTg,10619
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workbench/core/artifacts/data_source_factory.py,sha256=YL_tA5fsgubbB3dPF6T4tO0rGgz-6oo3ge4i_YXVC-M,2380
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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=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/monitor_core.py,sha256=M307yz7tEzOEHgv-LmtVy9jKjSbM98fHW3ckmNYrwlU,27897
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workbench/core/artifacts/parameter_store_core.py,sha256=sHvjJMuybM4qdcKhH-Sx6Ur6Yn5ozA3QHwtidsnhyG8,2867
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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/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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workbench/core/transforms/features_to_model/features_to_model.py,sha256=
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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/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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workbench/core/transforms/model_to_endpoint/model_to_endpoint.py,sha256=
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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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workbench/core/transforms/pandas_transforms/features_to_pandas.py,sha256=af6xdPt2V4zhh-SzQa_UYxdmNMzMLXbrbsznV5QoIJg,3441
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workbench/core/views/view.py,sha256=DvmEA1xdvL980GET_cnbmHzqSy6IhlNaZcoQnVTtYis,13534
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workbench/core/views/view_utils.py,sha256=CwOlpqXpumCr6REi-ey7Qjz5_tpg-s4oWHmlOVu8POQ,12270
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workbench/core/views/storage/mdq_view.py,sha256=qf_ep1KwaXOIfO930laEwNIiCYP7VNOqjE3VdHfopRE,5195
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workbench/model_script_utils/model_script_utils.py,sha256=
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workbench/model_script_utils/model_script_utils.py,sha256=rGPdjxmQUPcZNXK_8nKYQWb7IPQ5ietne7UMYRQZpMo,11841
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workbench/model_script_utils/pytorch_utils.py,sha256=vr8ybK45U0H8Jhjb5qx6xbJNozdcl7bVqubknDwh6U0,13704
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workbench/model_script_utils/uq_harness.py,sha256=70b7dI9Wls03ff6zm2TpfKIsboVBKsj7P7fNzmMe6c0,10305
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workbench/model_scripts/script_generation.py,sha256=w3L2VYGnGUvBtd01BWzH38DuHKULtYsc_Xz_3_Eavvo,8258
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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/chemprop/model_script_utils.py,sha256=rGPdjxmQUPcZNXK_8nKYQWb7IPQ5ietne7UMYRQZpMo,11841
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workbench/model_scripts/custom_models/chem_info/Readme.md,sha256=mH1lxJ4Pb7F5nBnVXaiuxpi8zS_yjUw_LBJepVKXhlA,574
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workbench/model_scripts/custom_models/chem_info/fingerprints.py,sha256=ECDzjZs4wSx3ZvAQipMl2NEqI2isCWHLYBv7mp0NVgk,6939
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workbench/model_scripts/custom_models/chem_info/mol_descriptors.py,sha256=c8gkHZ-8s3HJaW9zN9pnYGK7YVW8Y0xFqQ1G_ysrF2Y,18789
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workbench/model_scripts/custom_models/chem_info/mol_standardize.py,sha256=qPLCdVMSXMOWN-01O1isg2zq7eQyFAI0SNatHkRq1uw,17524
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workbench/model_scripts/custom_models/chem_info/morgan_fingerprints.py,sha256=LqVh_AHObo0uxHt_uNmeemScTLjM2j9C3I_QFJXdmUI,3232
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workbench/model_scripts/custom_models/meta_endpoints/example.py,sha256=hzOAuLhIGB8vei-555ruNxpsE1GhuByHGjGB0zw8GSs,1726
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workbench/model_scripts/custom_models/network_security/Readme.md,sha256=Z2gtiu0hLHvEJ1x-_oFq3qJZcsK81sceBAGAGltpqQ8,222
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workbench/model_scripts/custom_models/proximity/Readme.md,sha256=RlMFAJZgAT2mCgDk-UwR_R0Y_NbCqeI5-8DUsxsbpWQ,289
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workbench/model_scripts/custom_models/proximity/feature_space_proximity.py,sha256=FYsQd5Lf5CrSWi-1Dcs_NVFN86izifxkWk1-EOvEV54,6950
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workbench/model_scripts/custom_models/uq_models/meta_uq.template,sha256=wLilHll9Hzwyo-y9Vsqx7PjzdMca4xkUt3Ed1zcgOBE,14412
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# Model: Meta Endpoint Example
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# This script is a template for creating a custom meta endpoint in AWS Workbench.
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|
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-
def output_fn(output_df, accept_type):
|
|
38
|
-
"""Supports both CSV and JSON output formats."""
|
|
39
|
-
if "text/csv" in accept_type:
|
|
40
|
-
csv_output = output_df.to_csv(index=False)
|
|
41
|
-
return csv_output, "text/csv"
|
|
42
|
-
elif "application/json" in accept_type:
|
|
43
|
-
return output_df.to_json(orient="records"), "application/json" # JSON array of records (NaNs -> null)
|
|
44
|
-
else:
|
|
45
|
-
raise RuntimeError(f"{accept_type} accept type is not supported by this script.")
|
|
46
|
-
|
|
47
|
-
|
|
48
|
-
# Prediction function
|
|
49
|
-
def predict_fn(df, model):
|
|
50
|
-
|
|
51
|
-
# Call inference on an endpoint
|
|
52
|
-
df = fast_inference("abalone-regression", df)
|
|
53
|
-
return df
|