workbench 0.8.171__py3-none-any.whl → 0.8.173__py3-none-any.whl

workbench/utils/pandas_utils.py

@@ -152,7 +152,7 @@ def compare_dataframes(df1: pd.DataFrame, df2: pd.DataFrame, display_columns: li
 
     # Check for differences in common columns
     for column in common_columns:
-        if pd.api.types.is_string_dtype(df1[column]) or pd.api.types.is_string_dtype(df2[column]):
+        if pd.api.types.is_string_dtype(df1[column]) and pd.api.types.is_string_dtype(df2[column]):
             # String comparison with NaNs treated as equal
             differences = ~(df1[column].fillna("") == df2[column].fillna(""))
         elif pd.api.types.is_float_dtype(df1[column]) or pd.api.types.is_float_dtype(df2[column]):
@@ -161,8 +161,8 @@ def compare_dataframes(df1: pd.DataFrame, df2: pd.DataFrame, display_columns: li
                 pd.isna(df1[column]) & pd.isna(df2[column])
             )
         else:
-            # Other types (e.g., int) with NaNs treated as equal
-            differences = ~(df1[column].fillna(0) == df2[column].fillna(0))
+            # Other types (int, Int64, etc.) - compare with NaNs treated as equal
+            differences = (df1[column] != df2[column]) & ~(pd.isna(df1[column]) & pd.isna(df2[column]))
 
         # If differences exist, display them
         if differences.any():

workbench/utils/workbench_sqs.py

@@ -12,7 +12,7 @@ class WorkbenchSQS:
         self.log = logging.getLogger("workbench")
         self.queue_url = queue_url
 
-        # Grab a Workbench Session (this allows us to assume the Workbench-ExecutionRole)
+        # Grab a Workbench Session
         self.boto3_session = AWSAccountClamp().boto3_session
         print(self.boto3_session)
 

workbench/utils/xgboost_model_utils.py

@@ -57,6 +57,7 @@ def xgboost_model_from_s3(model_artifact_uri: str):
         patterns = [
             # Direct XGBoost model files
             os.path.join(tmpdir, "xgboost-model"),
+            os.path.join(tmpdir, "xgb_model*.json"),
             os.path.join(tmpdir, "model"),
             os.path.join(tmpdir, "*.bin"),
             os.path.join(tmpdir, "**", "*model*.json"),

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-0.8.171.dist-info → workbench-0.8.173.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: workbench
-Version: 0.8.171
+Version: 0.8.173
 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

{workbench-0.8.171.dist-info → workbench-0.8.173.dist-info}/RECORD

@@ -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=cwPqyswX4l4my8yGyC3LDZ0Jc5ZkVFx3N6W8xFxfzEY,9651
 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
@@ -28,15 +28,15 @@ workbench/algorithms/sql/outliers.py,sha256=2hoilOk0gaz9pwrnGEBY2y7M-UqFED3KO_mF
 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/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=RWGqxsCW_pMiENMb_XZlm2ZCldMS4suEBM3F5gT3hYI,3814
-workbench/api/feature_set.py,sha256=wzNxNjN0K2FaIC7QUIogMnoHqw2vo0iAHYlGk6fWLCw,6649
+workbench/api/feature_set.py,sha256=Yxei3tvWR4gSLcdJnNndux07dNeKNu1HKgsChJtHxEM,6633
 workbench/api/graph_store.py,sha256=LremJyPrQFgsHb7hxsctuCsoxx3p7TKtaY5qALHe6pc,4372
 workbench/api/meta.py,sha256=1_9989cPvf3hd3tA-83hLijOGNnhwXAF8aZF45adeDQ,8596
 workbench/api/model.py,sha256=RkFVXnlLcMlzNKRUFr_GCmZ7IQJMyhB2lwMwd22HBBo,4691
-workbench/api/monitor.py,sha256=kQHSFiVLRWnHekSdatMKR3QbRj1BBNrVXpZgvV83LPM,5027
+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
@@ -48,18 +48,19 @@ workbench/cached/cached_model.py,sha256=iMc_fySUE5qau3feduVXMNb24JY0sBjt1g6WeLLc
 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/artifact.py,sha256=AtTw8wfMd-fi7cHJHsBAXHUk53kRW_6lyBwwsIbHw54,17750
 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=VJL5AcXOx8PxY1Urw0AFm-czqvs55cDiwH_ZTcr2LS0,13207
 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=CtLo_eqONpDvyyYtjRkrrujVVv6cJV-vRQxHef6MYdk,48841
+workbench/core/artifacts/endpoint_core.py,sha256=lwgiz0jttW8C4YqcKaA8nf231WI3kol-nLnKcAbFJko,49049
 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=BvJ8gMxZXYZeMzAC25PVTXWiyXKtxD1qK6LqDcIByzs,37657
+workbench/core/artifacts/model_core.py,sha256=6d5dV4DGUBgD9E_Gpk0F5x7OEc4oiDKokvA8m42vnK4,51724
+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=vAVC_HEk1YGSlo5F2bhQlWUxPN2QgRe3ht73O42faWQ,6452
 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=eY9Pn6pl2yAyseACFb2nitR-0vLwG4i8CSEXe8Iaswc,34778
@@ -96,12 +97,12 @@ 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
-workbench/core/transforms/data_to_features/light/molecular_descriptors.py,sha256=lxbK8EO4GdBs56mNNjf6GuE9ciNcVUolqcmlVT-0HsE,2460
+workbench/core/transforms/data_to_features/light/molecular_descriptors.py,sha256=dOAJsei8-JYoPMzhKQjQVHex7Vx_KexQGQXOQSezq7w,2436
 workbench/core/transforms/features_to_features/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 workbench/core/transforms/features_to_features/heavy/emr/Readme.md,sha256=YtQgCEQeKe0CQXQkhzMTYq9xOtCsCYb5P5LW2BmRKWQ,68
 workbench/core/transforms/features_to_features/heavy/glue/Readme.md,sha256=TuyCatWfoDr99zUwvOcxf-TqMkQzaMqXlj5nmFcRzfo,48
 workbench/core/transforms/features_to_model/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-workbench/core/transforms/features_to_model/features_to_model.py,sha256=gwqdQZJUIfZv1M7uGhzzBxUwRS0thJE_o_H2IUsBT40,19789
+workbench/core/transforms/features_to_model/features_to_model.py,sha256=ALGH5UmCdMYv4Fs2ebh6qMlwzt34xYkVSMpn4YfPbaA,19773
 workbench/core/transforms/model_to_endpoint/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 workbench/core/transforms/model_to_endpoint/model_to_endpoint.py,sha256=TIYXvuK0s383PwJ4iS6fCRhuif6oIxsoWb4CpMGJjY4,6358
 workbench/core/transforms/pandas_transforms/__init__.py,sha256=xL4MT8-fZ1SFqDbTLc8XyxjupHtB1YR6Ej0AC2nwd7I,894
@@ -121,13 +122,13 @@ workbench/core/views/training_view.py,sha256=mUkv1oVhDG-896RdLNKxCg0j0yvudEcPnvL
 workbench/core/views/view.py,sha256=Ujzw6zLROP9oKfKm3zJwaOyfpyjh5uM9fAu1i3kUOig,11764
 workbench/core/views/view_utils.py,sha256=y0YuPW-90nAfgAD1UW_49-j7Mvncfm7-5rV8I_97CK8,12274
 workbench/core/views/storage/mdq_view.py,sha256=qf_ep1KwaXOIfO930laEwNIiCYP7VNOqjE3VdHfopRE,5195
-workbench/model_scripts/script_generation.py,sha256=VVgRxvJsbpn6Uw6KpDAZe8oMtmg0l_fTImxDiUFJEes,7722
+workbench/model_scripts/script_generation.py,sha256=dL23XYwEsHIStc7i53DtF_47FqOrI9gq0kQAT6sNpZ8,7923
 workbench/model_scripts/custom_models/chem_info/Readme.md,sha256=mH1lxJ4Pb7F5nBnVXaiuxpi8zS_yjUw_LBJepVKXhlA,574
-workbench/model_scripts/custom_models/chem_info/local_utils.py,sha256=Rsz_VRoA3O3-VoitmN8o5OymstsF433QgdSRHc-iZ24,29071
-workbench/model_scripts/custom_models/chem_info/molecular_descriptors.py,sha256=E8SK4oOHaYnYx4ycQJ6R7yg799kjtbipM3KEc8SPArQ,3011
+workbench/model_scripts/custom_models/chem_info/mol_descriptors.py,sha256=N07kGqyLd9DE9S23WfPqXGO5NMQzNxe0jtl1RgtC4yY,18315
+workbench/model_scripts/custom_models/chem_info/mol_standardize.py,sha256=-BMtNzZSbXFnfoxFESHdfg7yjXO83JVecpIEsj39eDM,17145
+workbench/model_scripts/custom_models/chem_info/molecular_descriptors.py,sha256=xljMjdfh4Idi4v1Afq1zZxvF1SDa7pDOLSAhvGBEj88,2891
 workbench/model_scripts/custom_models/chem_info/morgan_fingerprints.py,sha256=tMyMmeN1xajVWkqkV5mobYB8CYkzW9FRH8Vi3t81uo8,3231
 workbench/model_scripts/custom_models/chem_info/requirements.txt,sha256=7HBUzvNiM8lOir-UfQabXYlUp3gxdGJ42u18EuSMGjc,39
-workbench/model_scripts/custom_models/chem_info/tautomerize.py,sha256=KAxTAqtTql4_FvnrAyYRgaJEmtAx399HXA_iw_awa08,3125
 workbench/model_scripts/custom_models/meta_endpoints/example.py,sha256=hzOAuLhIGB8vei-555ruNxpsE1GhuByHGjGB0zw8GSs,1726
 workbench/model_scripts/custom_models/network_security/Readme.md,sha256=Z2gtiu0hLHvEJ1x-_oFq3qJZcsK81sceBAGAGltpqQ8,222
 workbench/model_scripts/custom_models/proximity/Readme.md,sha256=RlMFAJZgAT2mCgDk-UwR_R0Y_NbCqeI5-8DUsxsbpWQ,289
@@ -139,12 +140,12 @@ workbench/model_scripts/custom_models/uq_models/Readme.md,sha256=UVpL-lvtTrLqwBe
 workbench/model_scripts/custom_models/uq_models/bayesian_ridge.template,sha256=U4LIlpp8Rbu3apyzPR7-55lvlutpTsCro_PUvQ5pklY,6457
 workbench/model_scripts/custom_models/uq_models/ensemble_xgb.template,sha256=0IJnSBACQ556ldEiPqR7yPCOOLJs1hQhHmPBvB2d9tY,13491
 workbench/model_scripts/custom_models/uq_models/gaussian_process.template,sha256=QbDUfkiPCwJ-c-4Twgu4utZuYZaAyeW_3T1IP-_tutw,6683
-workbench/model_scripts/custom_models/uq_models/generated_model_script.py,sha256=QsMivNf77m4XfrV9aYTB7K3vI-InwegD7gyLZFNQmF4,17170
-workbench/model_scripts/custom_models/uq_models/mapie_xgb.template,sha256=ZTmerwkmXtewJwx3GGJSdLRyzJV5SJ86PvCu3dV_GHw,7330
-workbench/model_scripts/custom_models/uq_models/meta_uq.template,sha256=FqLLbuKMijd4DjmxuBBQN3_vZcbl8WF0BZU8HRK48_0,13977
+workbench/model_scripts/custom_models/uq_models/generated_model_script.py,sha256=yJOL29TWtIAPbhuqK1m9w-MfWq0MVfJcI412VVgDO04,17583
+workbench/model_scripts/custom_models/uq_models/mapie.template,sha256=D94Y3U7IruGQlu9m6gXyLRjm502qZafYrwhEM9GP6oE,18337
+workbench/model_scripts/custom_models/uq_models/meta_uq.template,sha256=eawh0Fp3DhbdCXzWN6KloczT5ZS_ou4ayW65yUTTE4o,14109
 workbench/model_scripts/custom_models/uq_models/ngboost.template,sha256=9-O6P-SW50ul5Wl6es2DMWXSbrwOg7HWsdc8Qdln0MM,8278
 workbench/model_scripts/custom_models/uq_models/proximity.py,sha256=zqmNlX70LnWXr5fdtFFQppSNTLjlOciQVrjGr-g9jRE,13716
-workbench/model_scripts/custom_models/uq_models/requirements.txt,sha256=jfwV5b1t6BFtdaRGrSz8LnuQzJm-4V5OlhhP-4CGxhs,107
+workbench/model_scripts/custom_models/uq_models/requirements.txt,sha256=fw7T7t_YJAXK3T6Ysbesxh_Agx_tv0oYx72cEBTqRDY,98
 workbench/model_scripts/custom_script_example/custom_model_script.py,sha256=T8aydawgRVAdSlDimoWpXxG2YuWWQkbcjBVjAeSG2_0,6408
 workbench/model_scripts/custom_script_example/requirements.txt,sha256=jWlGc7HH7vqyukTm38LN4EyDi8jDUPEay4n45z-30uc,104
 workbench/model_scripts/ensemble_xgb/ensemble_xgb.template,sha256=s8tPPk_q6UqA2nAzknD8viA-kN7f62Rim2XwMKcqHKc,10399
@@ -158,11 +159,11 @@ workbench/model_scripts/quant_regression/requirements.txt,sha256=jWlGc7HH7vqyukT
 workbench/model_scripts/scikit_learn/generated_model_script.py,sha256=c73ZpJBlU5k13Nx-ZDkLXu7da40CYyhwjwwmuPq6uLg,12870
 workbench/model_scripts/scikit_learn/requirements.txt,sha256=aVvwiJ3LgBUhM_PyFlb2gHXu_kpGPho3ANBzlOkfcvs,107
 workbench/model_scripts/scikit_learn/scikit_learn.template,sha256=d4pgeZYFezUQsB-7iIsjsUgB1FM6d27651wpfDdXmI0,12640
-workbench/model_scripts/xgb_model/generated_model_script.py,sha256=nU9BLU0wIhK066HAgChgNLcuOM94vBqweoH8xB8wBeo,21152
+workbench/model_scripts/xgb_model/generated_model_script.py,sha256=vxM9dxRwrAZoDwAkj-a7LNNcBNd3KpHdNrublpAIVQo,22194
 workbench/model_scripts/xgb_model/requirements.txt,sha256=jWlGc7HH7vqyukTm38LN4EyDi8jDUPEay4n45z-30uc,104
 workbench/model_scripts/xgb_model/xgb_model.template,sha256=HViJRsMWn393hP8VJRS45UQBzUVBhwR5sKc8Ern-9f4,17963
 workbench/repl/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-workbench/repl/workbench_shell.py,sha256=eJ3rpYgEwZjhrVVCaJHht2N5BrimN6mbxqHXGrJmwC8,22130
+workbench/repl/workbench_shell.py,sha256=Vhg4BQr2r4D4ymekrVtOFi0MaRvaH4V2UgcWRgvN_3U,22122
 workbench/resources/open_source_api.key,sha256=3S0OTblsmC0msUPdE_dbBmI83xJNmYscuwLJ57JmuOc,433
 workbench/resources/signature_verify_pub.pem,sha256=V3-u-3_z2PH-805ybkKvzDOBwAbvHxcKn0jLBImEtzM,272
 workbench/scripts/check_double_bond_stereo.py,sha256=p5hnL54Weq77ES0HCELq9JeoM-PyUGkvVSeWYF2dKyo,7776
@@ -198,7 +199,6 @@ workbench/utils/athena_utils.py,sha256=DDyLhJujzh1PfejtGU7ZzOf5hLPOgoXmi4Lrn-_AJ
 workbench/utils/aws_utils.py,sha256=x8c_WxtdSKmBqNg8P_Z6K2m4AsSMEiD_kh2nVaUZ28c,22077
 workbench/utils/bulk_utils.py,sha256=s1lYN2Uk536MNGetekLYL_VL0N34hUjk1FX9BAz3Qu0,1182
 workbench/utils/cache.py,sha256=0R5RXYEz_XHARK3anmQC4VRMawMks_cJ8S4vwC2roAE,5524
-workbench/utils/chem_utils.py,sha256=tLTAvLKTOiYSzbVQF0M8V5-ej36IVgr21CNB2vVJjYQ,56780
 workbench/utils/cloudwatch_handler.py,sha256=t0L280Qa1nMq95dwnf8lB5g8FHrQAyGY5S4JwP3yIa8,5165
 workbench/utils/cloudwatch_utils.py,sha256=wXSqKcJlSnHyC0D6d4RsH8wwmx_0CsffcetUgXlZ_78,4828
 workbench/utils/color_utils.py,sha256=TmDGLK44t975lkfjt_1O-ee02QxrKfke7vPuXb-V-Uo,11779
@@ -220,9 +220,9 @@ workbench/utils/lambda_utils.py,sha256=7GhGRPyXn9o-toWb9HBGSnI8-DhK9YRkwhCSk_mNK
 workbench/utils/license_manager.py,sha256=sDuhk1mZZqUbFmnuFXehyGnui_ALxrmYBg7gYwoo7ho,6975
 workbench/utils/log_utils.py,sha256=7n1NJXO_jUX82e6LWAQug6oPo3wiPDBYsqk9gsYab_A,3167
 workbench/utils/markdown_utils.py,sha256=4lEqzgG4EVmLcvvKKNUwNxVCySLQKJTJmWDiaDroI1w,8306
-workbench/utils/model_utils.py,sha256=S_fGnYucuOH5YfNviH-K85hUjSh1zFRCIjuduax7rvU,11940
-workbench/utils/monitor_utils.py,sha256=ywoEdqoHY9t5PYRstjitS_halEWO6veCL_06BekmMVo,9153
-workbench/utils/pandas_utils.py,sha256=LQTfZ3WJkg3rIahNJhsz1YV2y_0DBG94lO-KMmEY1g0,39325
+workbench/utils/model_utils.py,sha256=JeEztmFyDJ7yqRozDX0L6apuhLgKx1sgNlO5duB73qc,11938
+workbench/utils/monitor_utils.py,sha256=LbfZImf4tHqYz9J8NnW_ggZP45Has_4QwXHQ-Wi3sLw,8381
+workbench/utils/pandas_utils.py,sha256=uTUx-d1KYfjbS9PMQp2_9FogCV7xVZR6XLzU5YAGmfs,39371
 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
@@ -242,8 +242,19 @@ workbench/utils/type_abbrev.py,sha256=3ai7ZbE8BgvdotOSb48w_BmgrEGVYvLoyzoNYH8ZuO
 workbench/utils/workbench_cache.py,sha256=IQchxB81iR4eVggHBxUJdXxUCRkqWz1jKe5gxN3z6yc,5657
 workbench/utils/workbench_event_bridge.py,sha256=z1GmXOB-Qs7VOgC6Hjnp2DI9nSEWepaSXejACxTIR7o,4150
 workbench/utils/workbench_logging.py,sha256=WCuMWhQwibrvcGAyj96h2wowh6dH7zNlDJ7sWUzdCeI,10263
-workbench/utils/workbench_sqs.py,sha256=WFQTqOxoEdOzPEMmTVZcdPzylmkynZ5aKtvRrOAO06w,2127
-workbench/utils/xgboost_model_utils.py,sha256=AEBSyIXYFk6vI3u89w7J4VdI1dgNJOgQe6XZv4pUhOM,15501
+workbench/utils/workbench_sqs.py,sha256=RwM80z7YWwdtMaCKh7KWF8v38f7eBRU7kyC7ZhTRuI0,2072
+workbench/utils/xgboost_model_utils.py,sha256=iiDJH0O81aO6aOTwgssqQygvTgjE7lRDRzLJ_fI3RVs,15554
+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=N07kGqyLd9DE9S23WfPqXGO5NMQzNxe0jtl1RgtC4yY,18315
+workbench/utils/chem_utils/mol_standardize.py,sha256=-BMtNzZSbXFnfoxFESHdfg7yjXO83JVecpIEsj39eDM,17145
+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
@@ -260,7 +271,7 @@ workbench/web_interface/components/plugins/confusion_matrix.py,sha256=1K94JSlDwQ
 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
@@ -277,9 +288,9 @@ 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
-workbench-0.8.171.dist-info/licenses/LICENSE,sha256=z4QMMPlLJkZjU8VOKqJkZiQZCEZ--saIU2Z8-p3aVc0,1080
-workbench-0.8.171.dist-info/METADATA,sha256=cLYIPKqidwQU6U3CIprMiMImJm8hwvKBAJBXGck_Aqo,9210
-workbench-0.8.171.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-workbench-0.8.171.dist-info/entry_points.txt,sha256=zPFPruY9uayk8-wsKrhfnIyIB6jvZOW_ibyllEIsLWo,356
-workbench-0.8.171.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
-workbench-0.8.171.dist-info/RECORD,,
+workbench-0.8.173.dist-info/licenses/LICENSE,sha256=z4QMMPlLJkZjU8VOKqJkZiQZCEZ--saIU2Z8-p3aVc0,1080
+workbench-0.8.173.dist-info/METADATA,sha256=b1gas8B3zXhFnVPVFB8vLCeqoeb8brx4rdMXRus-YJo,9210
+workbench-0.8.173.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+workbench-0.8.173.dist-info/entry_points.txt,sha256=zPFPruY9uayk8-wsKrhfnIyIB6jvZOW_ibyllEIsLWo,356
+workbench-0.8.173.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
+workbench-0.8.173.dist-info/RECORD,,