workbench 0.8.168__py3-none-any.whl → 0.8.192__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/proximity.py +143 -102
- workbench/algorithms/graph/light/proximity_graph.py +2 -1
- workbench/api/compound.py +1 -1
- workbench/api/endpoint.py +3 -2
- workbench/api/feature_set.py +4 -4
- workbench/api/model.py +16 -12
- workbench/api/monitor.py +1 -16
- workbench/core/artifacts/artifact.py +11 -3
- workbench/core/artifacts/data_capture_core.py +355 -0
- workbench/core/artifacts/endpoint_core.py +113 -27
- workbench/core/artifacts/feature_set_core.py +72 -13
- workbench/core/artifacts/model_core.py +50 -15
- workbench/core/artifacts/monitor_core.py +33 -249
- workbench/core/cloud_platform/aws/aws_account_clamp.py +50 -1
- workbench/core/cloud_platform/aws/aws_meta.py +11 -4
- workbench/core/transforms/data_to_features/light/molecular_descriptors.py +4 -4
- workbench/core/transforms/features_to_model/features_to_model.py +9 -4
- workbench/core/transforms/model_to_endpoint/model_to_endpoint.py +36 -6
- workbench/core/transforms/pandas_transforms/pandas_to_features.py +27 -0
- workbench/core/views/training_view.py +49 -53
- workbench/core/views/view.py +51 -1
- workbench/core/views/view_utils.py +4 -4
- workbench/model_scripts/custom_models/chem_info/mol_descriptors.py +483 -0
- workbench/model_scripts/custom_models/chem_info/mol_standardize.py +450 -0
- workbench/model_scripts/custom_models/chem_info/molecular_descriptors.py +7 -9
- workbench/model_scripts/custom_models/proximity/feature_space_proximity.template +3 -5
- workbench/model_scripts/custom_models/proximity/proximity.py +143 -102
- workbench/model_scripts/custom_models/uq_models/bayesian_ridge.template +7 -8
- workbench/model_scripts/custom_models/uq_models/ensemble_xgb.template +10 -17
- workbench/model_scripts/custom_models/uq_models/gaussian_process.template +5 -11
- workbench/model_scripts/custom_models/uq_models/meta_uq.template +156 -58
- workbench/model_scripts/custom_models/uq_models/ngboost.template +20 -14
- workbench/model_scripts/custom_models/uq_models/proximity.py +143 -102
- workbench/model_scripts/custom_models/uq_models/requirements.txt +1 -3
- workbench/model_scripts/ensemble_xgb/ensemble_xgb.template +5 -13
- workbench/model_scripts/pytorch_model/pytorch.template +9 -18
- workbench/model_scripts/scikit_learn/scikit_learn.template +4 -9
- workbench/model_scripts/script_generation.py +7 -2
- workbench/model_scripts/uq_models/mapie.template +492 -0
- workbench/model_scripts/uq_models/requirements.txt +1 -0
- workbench/model_scripts/xgb_model/xgb_model.template +31 -40
- workbench/repl/workbench_shell.py +4 -4
- workbench/scripts/lambda_launcher.py +63 -0
- workbench/scripts/{ml_pipeline_launcher.py → ml_pipeline_batch.py} +49 -51
- workbench/scripts/ml_pipeline_sqs.py +186 -0
- workbench/utils/chem_utils/__init__.py +0 -0
- workbench/utils/chem_utils/fingerprints.py +134 -0
- workbench/utils/chem_utils/misc.py +194 -0
- workbench/utils/chem_utils/mol_descriptors.py +483 -0
- workbench/utils/chem_utils/mol_standardize.py +450 -0
- workbench/utils/chem_utils/mol_tagging.py +348 -0
- workbench/utils/chem_utils/projections.py +209 -0
- workbench/utils/chem_utils/salts.py +256 -0
- workbench/utils/chem_utils/sdf.py +292 -0
- workbench/utils/chem_utils/toxicity.py +250 -0
- workbench/utils/chem_utils/vis.py +253 -0
- workbench/utils/config_manager.py +2 -6
- workbench/utils/endpoint_utils.py +5 -7
- workbench/utils/license_manager.py +2 -6
- workbench/utils/model_utils.py +76 -30
- workbench/utils/monitor_utils.py +44 -62
- workbench/utils/pandas_utils.py +3 -3
- workbench/utils/shap_utils.py +10 -2
- workbench/utils/workbench_sqs.py +1 -1
- workbench/utils/xgboost_model_utils.py +283 -145
- workbench/web_interface/components/plugins/dashboard_status.py +3 -1
- workbench/web_interface/components/plugins/generated_compounds.py +1 -1
- workbench/web_interface/components/plugins/scatter_plot.py +3 -3
- {workbench-0.8.168.dist-info → workbench-0.8.192.dist-info}/METADATA +2 -1
- {workbench-0.8.168.dist-info → workbench-0.8.192.dist-info}/RECORD +74 -70
- {workbench-0.8.168.dist-info → workbench-0.8.192.dist-info}/entry_points.txt +3 -1
- workbench/model_scripts/custom_models/chem_info/local_utils.py +0 -769
- workbench/model_scripts/custom_models/chem_info/tautomerize.py +0 -83
- workbench/model_scripts/custom_models/proximity/generated_model_script.py +0 -138
- workbench/model_scripts/custom_models/uq_models/generated_model_script.py +0 -393
- workbench/model_scripts/custom_models/uq_models/mapie_xgb.template +0 -203
- workbench/model_scripts/ensemble_xgb/generated_model_script.py +0 -279
- workbench/model_scripts/pytorch_model/generated_model_script.py +0 -576
- workbench/model_scripts/quant_regression/quant_regression.template +0 -279
- workbench/model_scripts/quant_regression/requirements.txt +0 -1
- workbench/model_scripts/scikit_learn/generated_model_script.py +0 -307
- workbench/model_scripts/xgb_model/generated_model_script.py +0 -477
- workbench/utils/chem_utils.py +0 -1556
- workbench/utils/fast_inference.py +0 -167
- workbench/utils/resource_utils.py +0 -39
- {workbench-0.8.168.dist-info → workbench-0.8.192.dist-info}/WHEEL +0 -0
- {workbench-0.8.168.dist-info → workbench-0.8.192.dist-info}/licenses/LICENSE +0 -0
- {workbench-0.8.168.dist-info → workbench-0.8.192.dist-info}/top_level.txt +0 -0
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@@ -6,7 +6,7 @@ workbench/algorithms/dataframe/data_source_eda.py,sha256=WgVL6tzBCw1tznQr8RQ6daQ
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workbench/algorithms/dataframe/feature_space_proximity.py,sha256=6RxzvbpLdDkHMm1D49Nv59SFcyYUj8bisd6_5EpBEGI,3515
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workbench/algorithms/dataframe/fingerprint_proximity.py,sha256=zqvk2WfY_nRFGC5bYcBbooGfSZsAhZBS8HNQ0GSMpwg,5838
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workbench/algorithms/dataframe/projection_2d.py,sha256=zK4hc0OQrySmfcfFg8y0GxEL34uDNqvZL4OgttB9vRs,7834
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workbench/algorithms/dataframe/proximity.py,sha256=
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workbench/algorithms/dataframe/proximity.py,sha256=P8f3GHRhuc4QHj5KkKW0JMrHhIo2QdBiFG-JituTV1U,14633
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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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workbench/algorithms/graph/heavy/Readme.md,sha256=QzefnMevGXHBtaP3umzMNn2KEdNQMvJkJNbhkrUw7QE,96
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workbench/algorithms/graph/light/Readme.md,sha256=8kP_hRrRC6JtKtl5qyTwrV6gdO5rz6uq54c8WW1fTLg,122
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workbench/algorithms/graph/light/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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workbench/algorithms/graph/light/proximity_graph.py,sha256=
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workbench/algorithms/graph/light/proximity_graph.py,sha256=cwPqyswX4l4my8yGyC3LDZ0Jc5ZkVFx3N6W8xFxfzEY,9651
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workbench/algorithms/spark/Readme.md,sha256=18bPoFISlT3Ls5t1cBGb5N5Z6lOWyJupQkQxab1wcO4,615
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workbench/algorithms/sql/Readme.md,sha256=fzm4jQ-unJWT-fp5JhIjpApYSAqHUGSiuHE0eNfbF4A,685
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workbench/algorithms/sql/__init__.py,sha256=TbOZQwCfx6Tjc3pCCLCiM31wpCX26j5MBNQ6yG11EwY,462
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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=kvrP70ypDOMdPGj_Eeftdh8J0lu_1qQVne6GXMkD4_E,1027
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workbench/api/compound.py,sha256=
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workbench/api/compound.py,sha256=kf5EaM5qjWwsZutcxqj9IC_MPnDV1uVHDMns9OA_GOo,2545
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workbench/api/data_source.py,sha256=Ngz36YZWxFfpJbmURhM1LQPYjh5kdpZNGo6_fCRePbA,8321
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workbench/api/df_store.py,sha256=Wybb3zO-jPpAi2Ns8Ks1-lagvXAaBlRpBZHhnnl3Lms,6131
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workbench/api/endpoint.py,sha256=
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workbench/api/feature_set.py,sha256=
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workbench/api/endpoint.py,sha256=RDQs78OFRSp9GYGHHph0gLtAfF4p3We96bzdJ4-9bzw,3926
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workbench/api/feature_set.py,sha256=Yxei3tvWR4gSLcdJnNndux07dNeKNu1HKgsChJtHxEM,6633
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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/model.py,sha256=
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workbench/api/model.py,sha256=coIl2QwbfyeVBM_Y2SaU587ioBh2TTDC9r9bOuYme9U,4605
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workbench/api/monitor.py,sha256=Cez89Uac7Tzt47FxkjoX-YDGccEhvBcxw3sZFtw4ud8,4506
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workbench/api/parameter_store.py,sha256=7BObkuATuP6C5AG_46kCWsmuCwuh1vgMJDBSN0gTkwM,4294
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workbench/api/pipeline.py,sha256=MSYGrDSXrRB_oQELtAlOwBfxSBTw3REAkHy5XBHau0Y,6261
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workbench/cached/__init__.py,sha256=wvTyIFvusv2HjU3yop6OSr3js5_-SZuR8nPmlCuZQJ4,525
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workbench/cached/cached_pipeline.py,sha256=QOVnEKu5RbIdlNpJUi-0Ebh0_-C68RigSPwKh4dvZTM,1948
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workbench/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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workbench/core/artifacts/artifact.py,sha256=WFGC1F61d7uFSRB7UTWYOF8O_wk8F9rn__THJL2veLM,17752
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workbench/core/artifacts/athena_source.py,sha256=RNmCe7s6uH4gVHpcdJcL84aSbF5Q1ahJBLLGwHYRXEU,26081
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workbench/core/artifacts/data_capture_core.py,sha256=q8f79rRTYiZ7T4IQRWXl8ZvPpcvZyNxYERwvo8o0OQc,14858
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workbench/core/cloud_platform/aws/aws_account_clamp.py,sha256=V5iVsoGvSRilARtTdExnt27QptzAcJaW0s3nm2B8-ow,8286
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