workbench 0.8.162__py3-none-any.whl → 0.8.202__py3-none-any.whl

workbench/web_interface/components/model_plot.py

@@ -39,7 +39,13 @@ class ModelPlot(ComponentInterface):
             # Calculate the distance from the diagonal for each point
             target = model.target()
             df["error"] = abs(df["prediction"] - df[target])
-            return ScatterPlot().update_properties(df, color="error", regression_line=True)[0]
+            return ScatterPlot().update_properties(
+                df,
+                color="error",
+                regression_line=True,
+                x=target,
+                y="prediction",
+            )[0]
         else:
             return self.display_text(f"Model Type: {model.model_type}\n\n Awesome Plot Coming Soon!")
 

workbench/web_interface/components/plugin_unit_test.py

@@ -156,10 +156,13 @@ class PluginUnitTest:
         """Run the Dash server for the plugin, handling common errors gracefully."""
         while self.is_port_in_use(self.port):
             log.info(f"Port {self.port} is in use. Trying the next one...")
-            self.port += 1  # Increment the port number until an available one is found
+            self.port += 1
 
         log.info(f"Starting Dash server on port {self.port}...")
-        self.app.run(debug=True, use_reloader=False, port=self.port)
+        try:
+            self.app.run(debug=True, use_reloader=False, port=self.port)
+        except KeyboardInterrupt:
+            log.info("Shutting down Dash server...")
 
     @staticmethod
     def is_port_in_use(port):

workbench/web_interface/components/plugins/dashboard_status.py

@@ -72,7 +72,9 @@ class DashboardStatus(PluginInterface):
             details = "**Redis:** 🔴 Failed to Connect<br>"
 
         # Fill in the license details
-        details += f"**Redis Server:** {config_info['REDIS_HOST']}:{config_info.get('REDIS_PORT', 6379)}<br>"
+        redis_host = config_info.get("REDIS_HOST", "NOT SET")
+        redis_port = config_info.get("REDIS_PORT", "NOT SET")
+        details += f"**Redis Server:** {redis_host}:{redis_port}<br>"
         details += f"**Workbench S3 Bucket:** {config_info['WORKBENCH_BUCKET']}<br>"
         details += f"**Plugin Path:** {config_info.get('WORKBENCH_PLUGINS', 'unknown')}<br>"
         details += f"**Themes Path:** {config_info.get('WORKBENCH_THEMES', 'unknown')}<br>"

workbench/web_interface/components/plugins/generated_compounds.py

@@ -5,7 +5,7 @@ import dash_bootstrap_components as dbc
 
 # Workbench Imports
 from workbench.api.compound import Compound
-from workbench.utils.chem_utils import svg_from_smiles
+from workbench.utils.chem_utils.vis import svg_from_smiles
 from workbench.web_interface.components.plugin_interface import PluginInterface, PluginPage, PluginInputType
 from workbench.utils.theme_manager import ThemeManager
 from workbench.utils.ai_summary import AISummary

workbench/web_interface/components/plugins/model_details.py

@@ -45,8 +45,6 @@ class ModelDetails(PluginInterface):
                 html.H5(children="Inference Metrics", style={"marginTop": "20px"}),
                 dcc.Dropdown(id=f"{self.component_id}-dropdown", className="dropdown"),
                 dcc.Markdown(id=f"{self.component_id}-metrics"),
-                html.H5(children="Cross Fold Metrics", style={"marginTop": "20px"}),
-                dcc.Markdown(id=f"{self.component_id}-cross-metrics", dangerously_allow_html=True),
             ],
         )
 
@@ -57,7 +55,6 @@ class ModelDetails(PluginInterface):
             (f"{self.component_id}-dropdown", "options"),
             (f"{self.component_id}-dropdown", "value"),
             (f"{self.component_id}-metrics", "children"),
-            (f"{self.component_id}-cross-metrics", "children"),
         ]
         self.signals = [(f"{self.component_id}-dropdown", "value")]
 
@@ -84,10 +81,9 @@ class ModelDetails(PluginInterface):
         # Populate the inference runs dropdown
         inference_runs, default_run = self.get_inference_runs()
         metrics = self.inference_metrics(default_run)
-        cross_metrics = self.cross_metrics()
 
         # Return the updated property values for the plugin
-        return [header, details, inference_runs, default_run, metrics, cross_metrics]
+        return [header, details, inference_runs, default_run, metrics]
 
     def register_internal_callbacks(self):
         @callback(
@@ -225,6 +221,7 @@ class ModelDetails(PluginInterface):
 
     def cross_metrics(self) -> str:
         # Get cross fold metrics if they exist
+        # Note: Currently not used since we show cross fold metrics in the dropdown
         model_name = self.current_model.name
         cross_fold_data = self.params.get(f"/workbench/models/{model_name}/inference/cross_fold", warn=False)
         if not cross_fold_data:
@@ -249,8 +246,13 @@ class ModelDetails(PluginInterface):
         if not inference_runs:
             return [], None
 
-        # Set "auto_inference" as the default, if that doesn't exist, set the first
-        default_inference_run = "auto_inference" if "auto_inference" in inference_runs else inference_runs[0]
+        # Default inference run (full_cross_fold if it exists, then auto_inference, then first)
+        if "full_cross_fold" in inference_runs:
+            default_inference_run = "full_cross_fold"
+        elif "auto_inference" in inference_runs:
+            default_inference_run = "auto_inference"
+        else:
+            default_inference_run = inference_runs[0]
 
         # Return the options for the dropdown and the selected value
         return inference_runs, default_inference_run

workbench/web_interface/components/plugins/scatter_plot.py

@@ -159,7 +159,7 @@ class ScatterPlot(PluginInterface):
         self.df = self.df.drop(columns=aws_cols, errors="ignore")
 
         # Set hover columns and custom data
-        self.hover_columns = kwargs.get("hover_columns", self.df.columns.tolist()[:10])
+        self.hover_columns = kwargs.get("hover_columns", sorted(self.df.columns.tolist()[:15]))
         self.suppress_hover_display = kwargs.get("suppress_hover_display", False)
         self.custom_data = kwargs.get("custom_data", [])
 
@@ -427,7 +427,7 @@ if __name__ == "__main__":
 
     from workbench.api import DFStore
 
-    df = DFStore().get("/workbench/models/aqsol-uq/auto_inference")
+    df = DFStore().get("/workbench/models/aqsol-uq-100/full_cross_fold_inference")
 
     # Run the Unit Test on the Plugin
     PluginUnitTest(
@@ -436,6 +436,6 @@ if __name__ == "__main__":
         theme="midnight_blue",
         x="solubility",
         y="prediction",
-        color="residuals_abs",
+        color="prediction_std",
         suppress_hover_display=True,
     ).run()

{workbench-0.8.162.dist-info → workbench-0.8.202.dist-info}/METADATA

@@ -1,15 +1,37 @@
 Metadata-Version: 2.4
 Name: workbench
-Version: 0.8.162
+Version: 0.8.202
 Summary: Workbench: A Dashboard and Python API for creating and deploying AWS SageMaker Model Pipelines
 Author-email: SuperCowPowers LLC <support@supercowpowers.com>
-License-Expression: MIT
+License: MIT License
+        
+        Copyright (c) 2021-2026 SuperCowPowers LLC
+        
+        Permission is hereby granted, free of charge, to any person obtaining a copy
+        of this software and associated documentation files (the "Software"), to deal
+        in the Software without restriction, including without limitation the rights
+        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+        copies of the Software, and to permit persons to whom the Software is
+        furnished to do so, subject to the following conditions:
+        
+        The above copyright notice and this permission notice shall be included in all
+        copies or substantial portions of the Software.
+        
+        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+        SOFTWARE.
+        
 Project-URL: Homepage, https://github.com/SuperCowPowers/workbench
 Keywords: SageMaker,Machine Learning,AWS,Python,Utilities
 Classifier: Development Status :: 4 - Beta
 Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
 Classifier: Topic :: Scientific/Engineering
 Requires-Python: >=3.10
 Description-Content-Type: text/markdown
@@ -20,9 +42,9 @@ Requires-Dist: redis>=5.0.1
 Requires-Dist: numpy>=1.26.4
 Requires-Dist: pandas>=2.2.1
 Requires-Dist: awswrangler>=3.4.0
-Requires-Dist: sagemaker>=2.143
+Requires-Dist: sagemaker<3.0,>=2.143
 Requires-Dist: cryptography>=44.0.2
-Requires-Dist: ipython>=9.0.0
+Requires-Dist: ipython>=8.37.0
 Requires-Dist: pyreadline3; sys_platform == "win32"
 Requires-Dist: scikit-learn>=1.5.2
 Requires-Dist: xgboost>=3.0.3
@@ -30,7 +52,7 @@ Requires-Dist: joblib>=1.3.2
 Requires-Dist: requests>=2.26.0
 Requires-Dist: rdkit>=2024.9.5
 Requires-Dist: mordredcommunity>=2.0.6
-Requires-Dist: workbench-bridges>=0.1.8
+Requires-Dist: workbench-bridges>=0.1.10
 Provides-Extra: ui
 Requires-Dist: plotly>=6.0.0; extra == "ui"
 Requires-Dist: dash>3.0.0; extra == "ui"
@@ -168,7 +190,6 @@ Using Workbench will minimize the time and manpower needed to incorporate AWS ML
 
 ```
 pip install workbench             # Installs Workbench with Core Dependencies
-pip install 'workbench[ml-tools]' # + Shap and NetworkX
 pip install 'workbench[ui]'       # + Plotly/Dash
 pip install 'workbench[dev]'      # + Pytest/flake8/black
 pip install 'workbench[all]'      # + All the things :)

{workbench-0.8.162.dist-info → workbench-0.8.202.dist-info}/RECORD

@@ -1,12 +1,12 @@
 workbench/__init__.py,sha256=Kbp7lpicM-LH4ODhViZyas4uuvlDUzZQW8Dioks19Dc,1241
 workbench/algorithms/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 workbench/algorithms/dataframe/Readme.md,sha256=ZoCEi2BRJ4ZH0wlkFELTV_njIvYt7Wnhanuv4eoFluw,378
-workbench/algorithms/dataframe/__init__.py,sha256=n5dRcEXK6URKXeWoCf8XhMWxDalUdEWAK6YYBQfe8NY,455
+workbench/algorithms/dataframe/__init__.py,sha256=AXpwD4WYOk7odNS9vaKSO0DM-bMRuC93faq0JAltQ54,419
 workbench/algorithms/dataframe/data_source_eda.py,sha256=WgVL6tzBCw1tznQr8RQ6daQnTxQ0-DQUiMwbjztVMSU,1606
 workbench/algorithms/dataframe/feature_space_proximity.py,sha256=6RxzvbpLdDkHMm1D49Nv59SFcyYUj8bisd6_5EpBEGI,3515
-workbench/algorithms/dataframe/fingerprint_proximity.py,sha256=zqvk2WfY_nRFGC5bYcBbooGfSZsAhZBS8HNQ0GSMpwg,5838
+workbench/algorithms/dataframe/fingerprint_proximity.py,sha256=nGxfmYQ3bfMtvs90s4p7gaY9DN4gijdDU7R6B2lRHgo,5825
 workbench/algorithms/dataframe/projection_2d.py,sha256=zK4hc0OQrySmfcfFg8y0GxEL34uDNqvZL4OgttB9vRs,7834
-workbench/algorithms/dataframe/proximity.py,sha256=zqmNlX70LnWXr5fdtFFQppSNTLjlOciQVrjGr-g9jRE,13716
+workbench/algorithms/dataframe/proximity.py,sha256=dPTYD1N-JTIqg6iL7ak_JSouaCdfmBPjG08IRRvTLXU,15836
 workbench/algorithms/dataframe/storage/aggregation.py,sha256=VuTb7A6Vh6IS5djZeItvOLnnEOlf7tzMQ8OaYIuftvU,2852
 workbench/algorithms/dataframe/storage/feature_resolution.py,sha256=w_iLf8EFTg7Jc5laH-bsq8MEtZVqcg05W-GihCqR-r4,9450
 workbench/algorithms/dataframe/storage/feature_spider.py,sha256=uIZ4JHIKuhpy08wBFReSrohb5DGxx8vGroHUbjPm1jE,14353
@@ -17,7 +17,7 @@ workbench/algorithms/graph/__init__.py,sha256=Hi2vBi-qw2OPLZnCu5qVTDdorRMOd3wNIt
 workbench/algorithms/graph/heavy/Readme.md,sha256=QzefnMevGXHBtaP3umzMNn2KEdNQMvJkJNbhkrUw7QE,96
 workbench/algorithms/graph/light/Readme.md,sha256=8kP_hRrRC6JtKtl5qyTwrV6gdO5rz6uq54c8WW1fTLg,122
 workbench/algorithms/graph/light/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-workbench/algorithms/graph/light/proximity_graph.py,sha256=2mb1BLMdKX1NZbhNX3OGcpYED2RHJlTh4l7nd_0jAXE,9584
+workbench/algorithms/graph/light/proximity_graph.py,sha256=CdHQ7-Tt_Ab7KrKTsnXR-p8OoX52RiiM6zD0OS4dGK0,9631
 workbench/algorithms/spark/Readme.md,sha256=18bPoFISlT3Ls5t1cBGb5N5Z6lOWyJupQkQxab1wcO4,615
 workbench/algorithms/sql/Readme.md,sha256=fzm4jQ-unJWT-fp5JhIjpApYSAqHUGSiuHE0eNfbF4A,685
 workbench/algorithms/sql/__init__.py,sha256=TbOZQwCfx6Tjc3pCCLCiM31wpCX26j5MBNQ6yG11EwY,462
@@ -27,16 +27,16 @@ workbench/algorithms/sql/descriptive_stats.py,sha256=VxSR5zQi8NmAWrJvOCO3wrmgVHY
 workbench/algorithms/sql/outliers.py,sha256=2hoilOk0gaz9pwrnGEBY2y7M-UqFED3KO_mFm_0_3ac,10645
 workbench/algorithms/sql/sample_rows.py,sha256=SRYoGb24QP_iPvOoW9bGZ95yZuseYDtyoNhilfoLu34,2688
 workbench/algorithms/sql/value_counts.py,sha256=F-rZoLTTKv1cHYl2_tDlvWDjczy76uLTr3EMHa-WrEk,3340
-workbench/api/__init__.py,sha256=kvrP70ypDOMdPGj_Eeftdh8J0lu_1qQVne6GXMkD4_E,1027
-workbench/api/compound.py,sha256=BHd3Qu4Ra45FEuwiowhFfGMI_HKRRB10XMmoS6ljKrM,2541
+workbench/api/__init__.py,sha256=KDKzFb4SL8AArtd9ucTkFYdCxbsBMbK1ZMkj0G2rACY,1065
+workbench/api/compound.py,sha256=kf5EaM5qjWwsZutcxqj9IC_MPnDV1uVHDMns9OA_GOo,2545
 workbench/api/data_source.py,sha256=Ngz36YZWxFfpJbmURhM1LQPYjh5kdpZNGo6_fCRePbA,8321
 workbench/api/df_store.py,sha256=Wybb3zO-jPpAi2Ns8Ks1-lagvXAaBlRpBZHhnnl3Lms,6131
-workbench/api/endpoint.py,sha256=ejDnfBBgNYMZB-bOA5nX7C6CtBlAjmtrF8M_zpri9Io,3451
-workbench/api/feature_set.py,sha256=wzNxNjN0K2FaIC7QUIogMnoHqw2vo0iAHYlGk6fWLCw,6649
+workbench/api/endpoint.py,sha256=spLse2UoAsZdu_ZxmAvMJX_aX-zutAsQ5_SPm9Xt-nA,3839
+workbench/api/feature_set.py,sha256=igzOnDbdU-qkdrYZ4ldvfjiQtC1Mvj-4j8YbHuPcY2w,6903
 workbench/api/graph_store.py,sha256=LremJyPrQFgsHb7hxsctuCsoxx3p7TKtaY5qALHe6pc,4372
-workbench/api/meta.py,sha256=fCOtZMfAHWaerzcsTeFnimXfgV8STe9JDiB7QBogktc,8456
-workbench/api/model.py,sha256=2hPN8UK4whZ0kDgPtbR7lEknw7XhH5hGYaHA55jmZWQ,4529
-workbench/api/monitor.py,sha256=kQHSFiVLRWnHekSdatMKR3QbRj1BBNrVXpZgvV83LPM,5027
+workbench/api/meta.py,sha256=1_9989cPvf3hd3tA-83hLijOGNnhwXAF8aZF45adeDQ,8596
+workbench/api/model.py,sha256=fncUc8MJwXyteKeXOlAy5IMjE48sH_VmDBi3P2MPGG4,4458
+workbench/api/monitor.py,sha256=Cez89Uac7Tzt47FxkjoX-YDGccEhvBcxw3sZFtw4ud8,4506
 workbench/api/parameter_store.py,sha256=7BObkuATuP6C5AG_46kCWsmuCwuh1vgMJDBSN0gTkwM,4294
 workbench/api/pipeline.py,sha256=MSYGrDSXrRB_oQELtAlOwBfxSBTw3REAkHy5XBHau0Y,6261
 workbench/cached/__init__.py,sha256=wvTyIFvusv2HjU3yop6OSr3js5_-SZuR8nPmlCuZQJ4,525
@@ -47,25 +47,26 @@ workbench/cached/cached_meta.py,sha256=DTlnb6jblviVmSg9w0F6LRVIuQ_lWBNqGh8vqKP5B
 workbench/cached/cached_model.py,sha256=iMc_fySUE5qau3feduVXMNb24JY0sBjt1g6WeLLciXc,4348
 workbench/cached/cached_pipeline.py,sha256=QOVnEKu5RbIdlNpJUi-0Ebh0_-C68RigSPwKh4dvZTM,1948
 workbench/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-workbench/core/artifacts/__init__.py,sha256=ps7rA_rbWnDbvWbg4kvu--IKMY8WmbPRyv4Si0xub1Q,965
-workbench/core/artifacts/artifact.py,sha256=mF1lqQ8EP43zMRSxqPYuWoHRwQTjyWdpW9LewU7utEE,17517
+workbench/core/artifacts/__init__.py,sha256=ukcgbYlI9m99bzwaBNO01K1h0-cQkzsbh_jT_GyQ-LY,1034
+workbench/core/artifacts/artifact.py,sha256=WFGC1F61d7uFSRB7UTWYOF8O_wk8F9rn__THJL2veLM,17752
 workbench/core/artifacts/athena_source.py,sha256=RNmCe7s6uH4gVHpcdJcL84aSbF5Q1ahJBLLGwHYRXEU,26081
 workbench/core/artifacts/cached_artifact_mixin.py,sha256=ngqFLZ4cQx_TFouXZgXZQsv_7W6XCvxVGXXSfzzaft8,3775
+workbench/core/artifacts/data_capture_core.py,sha256=q8f79rRTYiZ7T4IQRWXl8ZvPpcvZyNxYERwvo8o0OQc,14858
 workbench/core/artifacts/data_source_abstract.py,sha256=5IRCzFVK-17cd4NXPMRfx99vQAmQ0WHE5jcm5RfsVTg,10619
 workbench/core/artifacts/data_source_factory.py,sha256=YL_tA5fsgubbB3dPF6T4tO0rGgz-6oo3ge4i_YXVC-M,2380
-workbench/core/artifacts/endpoint_core.py,sha256=L6uWOxHKItjbpRS2rFrAbxAqDyZIv2CO9dnZpohKrUI,48768
-workbench/core/artifacts/feature_set_core.py,sha256=055VdSYR09HP4ygAuYvIYtHQ7Ec4XxsZygpgEl5H5jQ,29136
-workbench/core/artifacts/model_core.py,sha256=U0dSkpZMrsIgbUglVkPwAgN0gji7Oa7glOjqMQJDAzE,50927
-workbench/core/artifacts/monitor_core.py,sha256=BP6UuCyBI4zB2wwcIXvUw6RC0EktTcQd5Rv0x73qzio,37670
+workbench/core/artifacts/endpoint_core.py,sha256=gz0YHRljSvZHHshg6me3wquIv-3OhgAqwh3UaXnxe48,54678
+workbench/core/artifacts/feature_set_core.py,sha256=wZy-02WXWmSBet5t8mWXFRdv9O4MtW3hWqJuVv7Kok0,39330
+workbench/core/artifacts/model_core.py,sha256=FYI55IrOP_yFlcskykBJlusll6XudYw64n1vfuR2UjY,52272
+workbench/core/artifacts/monitor_core.py,sha256=M307yz7tEzOEHgv-LmtVy9jKjSbM98fHW3ckmNYrwlU,27897
 workbench/core/cloud_platform/cloud_meta.py,sha256=-g4-LTC3D0PXb3VfaXdLR1ERijKuHdffeMK_zhD-koQ,8809
 workbench/core/cloud_platform/aws/README.md,sha256=QT5IQXoUHbIA0qQ2wO6_2P2lYjYQFVYuezc22mWY4i8,97
-workbench/core/cloud_platform/aws/aws_account_clamp.py,sha256=OzFknZXKW7VTvnDGGX4BXKoh0i1gQ7yaEBhkLCyHFSs,6310
+workbench/core/cloud_platform/aws/aws_account_clamp.py,sha256=V5iVsoGvSRilARtTdExnt27QptzAcJaW0s3nm2B8-ow,8286
 workbench/core/cloud_platform/aws/aws_df_store.py,sha256=utRIlTCPwFneHHZ8_Z3Hw3rOJSeryiFA4wBtucxULRQ,15055
 workbench/core/cloud_platform/aws/aws_graph_store.py,sha256=ytYxQTplUmeWbsPmxyZbf6mO9qyTl60ewlJG8MyfyEY,9414
-workbench/core/cloud_platform/aws/aws_meta.py,sha256=ZCKr4cMc0XE9HC0FnLJM1wS85kK8zbzo54OIRN7MiLE,34591
-workbench/core/cloud_platform/aws/aws_parameter_store.py,sha256=9ekuMOQFHFMIEV68UbHhS_fLB9iqG5Hvu4EV6iamEpk,10400
+workbench/core/cloud_platform/aws/aws_meta.py,sha256=eY9Pn6pl2yAyseACFb2nitR-0vLwG4i8CSEXe8Iaswc,34778
+workbench/core/cloud_platform/aws/aws_parameter_store.py,sha256=pOxlorMvtH_QeuvSlMJrQSeALcRaQSnskR4uPu_xStM,11075
 workbench/core/cloud_platform/aws/aws_secrets_manager.py,sha256=TUnddp1gX-OwxJ_oO5ONh7OI4Z2HC_6euGkJ-himCCk,8615
-workbench/core/cloud_platform/aws/aws_session.py,sha256=IIGz0ekbNunWzQaeaZzC2-Vl49o4Lv2F35vLtgjMGsQ,6972
+workbench/core/cloud_platform/aws/aws_session.py,sha256=2Gc_k4Q87BBeQDgXgVR-w-qmsF6ncZR8wvTeNnixM6k,6926
 workbench/core/cloud_platform/aws/cache_dataframe.py,sha256=VnObkVqcjg7v4fegrIkXR1j-K2AHTBpSAoriUXDe12A,2314
 workbench/core/cloud_platform/azure/README.md,sha256=ciIXZwjtOPYf9ViquFQxjLKuFwje_hZJHJ2hMQghziI,101
 workbench/core/cloud_platform/gcp/README.md,sha256=MzObe3mWQzjviKD2aXlAV9r_bU4HzTJGapWRsFn6pCU,106
@@ -96,19 +97,19 @@ workbench/core/transforms/data_to_features/heavy/glue/Readme.md,sha256=TuyCatWfo
 workbench/core/transforms/data_to_features/heavy/storage/data_to_features_heavy_old.py,sha256=tIfmnUjUAYpJhyHjHmM2D6jIt1pN7SabBqS8exV6f40,6438
 workbench/core/transforms/data_to_features/light/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 workbench/core/transforms/data_to_features/light/data_to_features_light.py,sha256=CvybCeWom6CMkVJEf3gyD3MWCgntTUtWtRIF6v9Q_iU,3592
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 workbench/utils/extract_model_artifact.py,sha256=sFwkJd5mfJ1PU37pIHVmUIQS-taIUJdqi3D9-qRmy8g,7870
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 workbench/utils/glue_utils.py,sha256=dslfXQcJ4C-mGmsD6LqeK8vsXBez570t3fZBVZLV7HA,2039
 workbench/utils/graph_utils.py,sha256=T4aslYVbzPmFe0_qKCQP6PZnaw1KATNXQNVO-yDGBxY,10839
 workbench/utils/ipython_utils.py,sha256=skbdbBwUT-iuY3FZwy3ACS7-FWSe9M2qVXfLlQWnikE,700
 workbench/utils/json_utils.py,sha256=FSxzcD88TbIEJDw0FHue5-ZGny94wm5NeLs4zYlLLpU,4881
 workbench/utils/lambda_utils.py,sha256=7GhGRPyXn9o-toWb9HBGSnI8-DhK9YRkwhCSk_mNKMI,1893
-workbench/utils/license_manager.py,sha256=sDuhk1mZZqUbFmnuFXehyGnui_ALxrmYBg7gYwoo7ho,6975
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 workbench/utils/log_utils.py,sha256=7n1NJXO_jUX82e6LWAQug6oPo3wiPDBYsqk9gsYab_A,3167
 workbench/utils/markdown_utils.py,sha256=4lEqzgG4EVmLcvvKKNUwNxVCySLQKJTJmWDiaDroI1w,8306
-workbench/utils/model_utils.py,sha256=YV_OPdRXabte9Zo8v9igs4kW8s6eCngtvapa9jY6X_k,11264
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-workbench/utils/pandas_utils.py,sha256=LQTfZ3WJkg3rIahNJhsz1YV2y_0DBG94lO-KMmEY1g0,39325
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+workbench/utils/monitor_utils.py,sha256=kVaJ7BgUXs3VPMFYfLC03wkIV4Dq-pEhoXS0wkJFxCc,7858
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 workbench/utils/performance_utils.py,sha256=WDNvz-bOdC99cDuXl0urAV4DJ7alk_V3yzKPwvqgST4,1329
 workbench/utils/pipeline_utils.py,sha256=yzR5tgAzz6zNqvxzZR6YqsbS7r3QDKzBXozaM_ADXlc,2171
 workbench/utils/plot_utils.py,sha256=yFveic-4aY7lKT-CPhYdbIkBr-mZqjbhaRmCySWG_kE,6537
 workbench/utils/plugin_manager.py,sha256=JWfyFHQih_J_MMtAT1cgjGVnNVPk9bM917LkfH8Z-_A,13873
 workbench/utils/prox_utils.py,sha256=V0YSxI6lboZl8Bed1GUobFqfMhfpehn2FtgqHpkuhDQ,6170
+workbench/utils/pytorch_utils.py,sha256=OyFZDraHdLpNXGE8W32myTAy4_qRkKgSSe70On1qu2U,20138
 workbench/utils/redis_cache.py,sha256=39LFSWmOlNNcah02D3sBnmibc-DPeKC3SNq71K4HaB4,12893
 workbench/utils/repl_utils.py,sha256=rWOMv2HiEIp8ZL6Ps6DlwiJlGr-pOhv9OZQhm3aR-1A,4668
-workbench/utils/resource_utils.py,sha256=EM4SrMmRUQnG80aR5M7hmzw86hYdP_S7fRPuqhpDSVo,1435
 workbench/utils/s3_utils.py,sha256=Xme_o_cftC_jWnw6R9YKS6-6C11zaCBAoQDlY3dZb5o,7337
-workbench/utils/shap_utils.py,sha256=gbrwha7hu64xmMGqr__kQXrMXwJpKHrYghh9RYP62OE,12346
+workbench/utils/shap_utils.py,sha256=dtjSIwSyvYSaQjjvIp5A9LGS7pr-5Vt907rvVKOrqNY,12651
 workbench/utils/shapley_values.py,sha256=3DvQz4HIPnxW42idgtuQ5vtzU-oF4_lToaWzLRjU-E4,3673
 workbench/utils/symbols.py,sha256=PioF1yAQyOabw7kLg8nhvaZBPFe7ABkpfpPPE0qz_2k,1265
 workbench/utils/test_data_generator.py,sha256=gqRXL7IUKG4wVfO1onflY3wg7vLkgx402_Zy3iqY7NU,11921
@@ -239,34 +244,45 @@ workbench/utils/trace_calls.py,sha256=tY4DOVMGXBh-mbUWzo1l-X9XjD0ux_qR9I1ypkjWNI
 workbench/utils/type_abbrev.py,sha256=3ai7ZbE8BgvdotOSb48w_BmgrEGVYvLoyzoNYH8ZuOs,1470
 workbench/utils/workbench_cache.py,sha256=IQchxB81iR4eVggHBxUJdXxUCRkqWz1jKe5gxN3z6yc,5657
 workbench/utils/workbench_event_bridge.py,sha256=z1GmXOB-Qs7VOgC6Hjnp2DI9nSEWepaSXejACxTIR7o,4150
-workbench/utils/workbench_logging.py,sha256=aOUjMZeKqrK03z5mwuVAAwwjIjVxyTA7g-brr85oxY8,10424
-workbench/utils/workbench_sqs.py,sha256=WFQTqOxoEdOzPEMmTVZcdPzylmkynZ5aKtvRrOAO06w,2127
-workbench/utils/xgboost_model_utils.py,sha256=AEBSyIXYFk6vI3u89w7J4VdI1dgNJOgQe6XZv4pUhOM,15501
+workbench/utils/workbench_logging.py,sha256=WCuMWhQwibrvcGAyj96h2wowh6dH7zNlDJ7sWUzdCeI,10263
+workbench/utils/workbench_sqs.py,sha256=RwM80z7YWwdtMaCKh7KWF8v38f7eBRU7kyC7ZhTRuI0,2072
+workbench/utils/xgboost_model_utils.py,sha256=Zs3nTqZRDm2rbziuFVg5XzYyjf6TwBUltqmb0PmP4H8,25046
+workbench/utils/chem_utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+workbench/utils/chem_utils/fingerprints.py,sha256=Qvs8jaUwguWUq3Q3j695MY0t0Wk3BvroW-oWBwalMUo,5255
+workbench/utils/chem_utils/misc.py,sha256=Nevf8_opu-uIPrv_1_0ubuFVVo2_fGUkMoLAHB3XAeo,7372
+workbench/utils/chem_utils/mol_descriptors.py,sha256=c8gkHZ-8s3HJaW9zN9pnYGK7YVW8Y0xFqQ1G_ysrF2Y,18789
+workbench/utils/chem_utils/mol_standardize.py,sha256=qPLCdVMSXMOWN-01O1isg2zq7eQyFAI0SNatHkRq1uw,17524
+workbench/utils/chem_utils/mol_tagging.py,sha256=8Bt6gHvyN8B2jvVuz12JgYMHVLDkCLnEPAfqkyMEoMc,9995
+workbench/utils/chem_utils/projections.py,sha256=smV-VTB-pqRrgn4DXyDIpuCYcopJdPZ54YoCQv60JY0,7480
+workbench/utils/chem_utils/salts.py,sha256=ZzFb6Z71Z_kMjVF-PKwHx0fn9pN9rPMj-oEY8Nt5JWA,9095
+workbench/utils/chem_utils/sdf.py,sha256=wucyMtnmdg6onBa5N_sX6ONDE4PThJokImFxCBk22RI,10319
+workbench/utils/chem_utils/toxicity.py,sha256=OmVvR05XjP8rLteQ0gjlC5tRh3WitjoahPnSLPhbUXQ,10195
+workbench/utils/chem_utils/vis.py,sha256=ZnNv2o0mab3z09FP8oqtT3z7bAPtBJ61p5u15A2LR1s,8713
 workbench/web_interface/components/component_interface.py,sha256=QCPWqiZLkVsAEzQFEQxFelk7H0UF5uI2dVvJNf0lRV4,7980
 workbench/web_interface/components/correlation_matrix.py,sha256=Lv4vRta5-TdxBsu0G8Ea7hyyR3XyPes-k5AfL6qZWEc,6376
 workbench/web_interface/components/data_details_markdown.py,sha256=axDs6eXniglBmvFwIKjpJ5oyT-3D4FO9IcfA_cl-EJ8,9706
 workbench/web_interface/components/endpoint_metric_plots.py,sha256=H0cXuj9UQrrh_2JvRHtq7O8pMXFXKs7o9XpzySENylw,3441
-workbench/web_interface/components/model_plot.py,sha256=fgmOOxdrRkXN2-uNhY3K-pOsY34I-wcfy2MAnhr9ehY,2415
+workbench/web_interface/components/model_plot.py,sha256=Rojx_ZED4P9gvgeEsUm6xnwMNPoeOyn0evw45BWTITc,2536
 workbench/web_interface/components/plugin_interface.py,sha256=jGRq4igUTVXUT4sDqqsKKI2yjilV0ORNBQq6CjEWE84,9563
-workbench/web_interface/components/plugin_unit_test.py,sha256=UBZtGztLk2oJMDXfExfxkhHdmXr6ayv4NS0RpwGc8ro,7704
+workbench/web_interface/components/plugin_unit_test.py,sha256=Lx3HhIMHzrwDUYs2bADSFYzQq3sFHS9RyA415hyUOdc,7747
 workbench/web_interface/components/regression_plot.py,sha256=k18Bd0fcH7ig6kL5GqC_dINci3_YLle_fSEM32zXtzY,3342
 workbench/web_interface/components/violin_plots.py,sha256=3_T85hIs_R_WZpfFkSrqY2eYXmYzWsywDqsLhB7W1RQ,5320
 workbench/web_interface/components/experiments/dashboard_metric_plots.py,sha256=DPIw13tO9XOGxA6IeRPLgl-C3XUJ2N287JkSEg73Rjg,2984
 workbench/web_interface/components/experiments/outlier_plot.py,sha256=5bWsmJEXyt50npeQxLHXCPtiq4WRVgg938Sl0DVjNWg,3647
 workbench/web_interface/components/plugins/ag_table.py,sha256=HrPOMotlOGigk0v8Cxx_doSHXdOKTT1-bzlsqDwwzng,3979
 workbench/web_interface/components/plugins/confusion_matrix.py,sha256=1K94JSlDwQwdf5uDYVydQzY-EQm89hYXchxbXoNvons,7176
-workbench/web_interface/components/plugins/dashboard_status.py,sha256=8Tu38lR5YgntxDjz_x2XfLiW7SOdreNLOFT5VkbYzKo,5748
+workbench/web_interface/components/plugins/dashboard_status.py,sha256=4plmoiXj3dDjoQerUNpep_jfk50pI9rHvcoSP20UbE8,5832
 workbench/web_interface/components/plugins/data_details.py,sha256=pZm1AbM_0EXQwx77qUkfyrU9MedAs4Wlkp6iOtSrUtI,11104
 workbench/web_interface/components/plugins/endpoint_details.py,sha256=0A7g_Lx5-3XnDWOGT3YEDPNpmME_-WfYc65f-rRVjJE,3769
-workbench/web_interface/components/plugins/generated_compounds.py,sha256=hC0sh-1_rbN55Huno-E_2wF37kgIHi5Mtaer6Xk5fRM,8052
+workbench/web_interface/components/plugins/generated_compounds.py,sha256=A6JGlkl7buZUugPK21YgufVFDRoGlHJowaqf8PAmz_s,8056
 workbench/web_interface/components/plugins/graph_plot.py,sha256=JFzuSH_CkEmlaLAgFpzmiEpS3sXov0ycnCfP0VLsK2g,14502
 workbench/web_interface/components/plugins/license_details.py,sha256=UyMSBGxEgdp3m9szDkDUAl_Ua8C5a4RNMdYpYCx354M,5497
-workbench/web_interface/components/plugins/model_details.py,sha256=BBvT3zdGHpRWz4V9SpNO0AFMPaExWMbNAE1_onfCGRI,10294
+workbench/web_interface/components/plugins/model_details.py,sha256=FiEFw3KJkbJ5igUotYbHLSeI0BEi7-umoLdvRapR2BI,10243
 workbench/web_interface/components/plugins/molecule_panel.py,sha256=xGCEI5af8F5lNId5eKUpetdQs_ahnIPdW6U7wKvbz2o,3515
 workbench/web_interface/components/plugins/molecule_viewer.py,sha256=xavixcu4RNzh6Nj_-3-XlK09DgpNx5jGmo3wEPNftiE,4529
 workbench/web_interface/components/plugins/pipeline_details.py,sha256=caiFIakHk-1dGGNW7wlio2X7iAm2_tCNbSjDzoRWGEk,5534
 workbench/web_interface/components/plugins/proximity_mini_graph.py,sha256=b_YYnvLczJUhaDbrrXnyjUDYF7C4R4ufCZXtJiyRnJ0,7233
-workbench/web_interface/components/plugins/scatter_plot.py,sha256=j8J1-m_xZjG0hgaMevbRvKaTAze0GglpMMDlP3WA_6U,19106
+workbench/web_interface/components/plugins/scatter_plot.py,sha256=8tYnHlgi2UnuKLoxi9-89QF8ZHFrPhpRkzBY5gzlVdo,19130
 workbench/web_interface/components/plugins/shap_summary_plot.py,sha256=_V-xxVehU-60IpYWvAqTW5x_6u6pbjz9mI8r0ppIXKg,9454
 workbench/web_interface/page_views/data_sources_page_view.py,sha256=SXNUG6n_eP9i4anddEXd5E9rMRt-R2EyNR-bbe8OQK4,4673
 workbench/web_interface/page_views/endpoints_page_view.py,sha256=EI3hA18pEn-mAPEzGAw0W-wM8qJR2j_8pQEJlbJCENk,2770
@@ -275,9 +291,9 @@ workbench/web_interface/page_views/main_page.py,sha256=X4-KyGTKLAdxR-Zk2niuLJB2Y
 workbench/web_interface/page_views/models_page_view.py,sha256=M0bdC7bAzLyIaE2jviY12FF4abdMFZmg6sFuOY_LaGI,2650
 workbench/web_interface/page_views/page_view.py,sha256=Gh6YnpOGlUejx-bHZAf5pzqoQ1H1R0OSwOpGhOBO06w,455
 workbench/web_interface/page_views/pipelines_page_view.py,sha256=v2pxrIbsHBcYiblfius3JK766NZ7ciD2yPx0t3E5IJo,2656
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-workbench-0.8.162.dist-info/METADATA,sha256=2f0Ok7oYPAE3FA8mcG-9ySPkn1T_NygcKi3hNeXMEZY,9264
-workbench-0.8.162.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-workbench-0.8.162.dist-info/entry_points.txt,sha256=oZykkheWiiIBjRE8cS5SdcxwmZKSFaQEGwMBjNh-eNM,238
-workbench-0.8.162.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
-workbench-0.8.162.dist-info/RECORD,,
+workbench-0.8.202.dist-info/licenses/LICENSE,sha256=RTBoTMeEwTgEhS-n8vgQ-VUo5qig0PWVd8xFPKU6Lck,1080
+workbench-0.8.202.dist-info/METADATA,sha256=q6I6AN_F_9nrGGXDCYfHktPiQNb3p--us2KiAqA-k2s,10500
+workbench-0.8.202.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+workbench-0.8.202.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
+workbench-0.8.202.dist-info/RECORD,,

{workbench-0.8.162.dist-info → workbench-0.8.202.dist-info}/entry_points.txt

@@ -1,5 +1,9 @@
 [console_scripts]
 cloud_watch = workbench.scripts.monitor_cloud_watch:main
+endpoint_test = workbench.scripts.endpoint_test:main
 glue_launcher = workbench.scripts.glue_launcher:main
+lambda_test = workbench.scripts.lambda_test:main
+ml_pipeline_batch = workbench.scripts.ml_pipeline_batch:main
+ml_pipeline_sqs = workbench.scripts.ml_pipeline_sqs:main
 workbench = workbench.repl.workbench_shell:launch_shell
 workbench_config = workbench.scripts.show_config:main

{workbench-0.8.162.dist-info → workbench-0.8.202.dist-info}/licenses/LICENSE

@@ -1,6 +1,6 @@
 MIT License
 
-Copyright (c) 2021-2024 SuperCowPowers LLC
+Copyright (c) 2021-2026 SuperCowPowers LLC
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal