workbench 0.8.204__py3-none-any.whl → 0.8.205__py3-none-any.whl

workbench/core/artifacts/endpoint_core.py

@@ -436,19 +436,14 @@ class EndpointCore(Artifact):
 
             # Normalize targets to a list for iteration
             target_list = targets if isinstance(targets, list) else [targets]
+            primary_target = target_list[0]
 
-            # For multi-target models, use target-specific capture names (e.g., auto_target1, auto_target2)
-            # For single-target models, use the original capture name for backward compatibility
-            for target in target_list:
-                # Determine capture name: use prefix for multi-target, original name for single-target
-                if len(target_list) > 1:
-                    prefix = "auto" if "auto" in capture_name else capture_name
-                    target_capture_name = f"{prefix}_{target}"
-                else:
-                    target_capture_name = capture_name
-
-                description = target_capture_name.replace("_", " ").title()
+            # For auto_inference, use shorter "auto_{target}" naming
+            # Otherwise use "{capture_name}_{target}"
+            prefix = "auto" if capture_name == "auto_inference" else capture_name
 
+            # Save results for each target, plus primary target with original capture_name
+            for target in target_list:
                 # Drop rows with NaN target values for metrics/plots
                 target_df = prediction_df.dropna(subset=[target])
 
@@ -460,6 +455,9 @@ class EndpointCore(Artifact):
                 else:
                     target_metrics = pd.DataFrame()
 
+                # Save as {prefix}_{target}
+                target_capture_name = f"{prefix}_{target}"
+                description = target_capture_name.replace("_", " ").title()
                 self._capture_inference_results(
                     target_capture_name,
                     target_df,
@@ -471,6 +469,19 @@ class EndpointCore(Artifact):
                     id_column,
                 )
 
+                # Also save primary target with original capture_name for backward compatibility
+                if target == primary_target:
+                    self._capture_inference_results(
+                        capture_name,
+                        target_df,
+                        target,
+                        model.model_type,
+                        target_metrics,
+                        capture_name.replace("_", " ").title(),
+                        features,
+                        id_column,
+                    )
+
             # For UQ Models we also capture the uncertainty metrics
             if model.model_type in [ModelType.UQ_REGRESSOR]:
                 metrics = uq_metrics(prediction_df, primary_target)
@@ -561,13 +572,11 @@ class EndpointCore(Artifact):
 
         # Normalize targets to a list for iteration
         target_list = targets if isinstance(targets, list) else [targets]
+        primary_target = target_list[0]
 
-        # For multi-target models, use target-specific capture names (e.g., cv_target1, cv_target2)
-        # For single-target models, use "full_cross_fold" for backward compatibility
+        # Save results for each target as cv_{target}
+        # Also save primary target as "full_cross_fold" for backward compatibility
         for target in target_list:
-            capture_name = f"cv_{target}"
-            description = capture_name.replace("_", " ").title()
-
             # Drop rows with NaN target values for metrics/plots
             target_df = out_of_fold_df.dropna(subset=[target])
 
@@ -579,6 +588,9 @@ class EndpointCore(Artifact):
             else:
                 target_metrics = pd.DataFrame()
 
+            # Save as cv_{target}
+            capture_name = f"cv_{target}"
+            description = capture_name.replace("_", " ").title()
             self._capture_inference_results(
                 capture_name,
                 target_df,
@@ -590,6 +602,19 @@ class EndpointCore(Artifact):
                 id_column=id_column,
             )
 
+            # Also save primary target as "full_cross_fold" for backward compatibility
+            if target == primary_target:
+                self._capture_inference_results(
+                    "full_cross_fold",
+                    target_df,
+                    target,
+                    model_type,
+                    target_metrics,
+                    "Full Cross Fold",
+                    features=additional_columns,
+                    id_column=id_column,
+                )
+
         return out_of_fold_df
 
     def fast_inference(self, eval_df: pd.DataFrame, threads: int = 4) -> pd.DataFrame:

workbench/model_scripts/uq_models/generated_model_script.py

@@ -20,7 +20,7 @@ from typing import List, Tuple, Optional, Dict
 # Template Placeholders
 TEMPLATE_PARAMS = {
     "target": "udm_asy_res_efflux_ratio",
-    "features": ['smr_vsa4', 'tpsa', 'nhohcount', 'mollogp', 'peoe_vsa1', 'smr_vsa3', 'nitrogen_span', 'numhdonors', 'minpartialcharge', 'vsa_estate3', 'vsa_estate6', 'tertiary_amine_count', 'hba_hbd_ratio', 'peoe_vsa8', 'estate_vsa4', 'xc_4dv', 'vsa_estate2', 'molmr', 'xp_2dv', 'mi', 'molecular_axis_length', 'vsa_estate4', 'xp_6dv', 'qed', 'estate_vsa8', 'chi1v', 'asphericity', 'axp_1d', 'bcut2d_logphi', 'kappa3', 'axp_7d', 'num_s_centers', 'amphiphilic_moment', 'molecular_asymmetry', 'charge_centroid_distance', 'estate_vsa3', 'vsa_estate8', 'aromatic_interaction_score', 'molecular_volume_3d', 'axp_7dv', 'peoe_vsa3', 'smr_vsa6', 'bcut2d_mrhi', 'radius_of_gyration', 'xpc_4dv', 'minabsestateindex', 'axp_0dv', 'chi4n', 'balabanj', 'bcut2d_mwlow', 'estate_vsa2', 'axp_5d', 'maxestateindex', 'bcut2d_mrlow', 'type_ii_pattern_count', 'avgipc', 'slogp_vsa1', 'fr_nhpyrrole', 'xch_7d', 'axp_1dv', 'peoe_vsa9', 'xch_6d', 'xch_5dv', 'bcut2d_chglo', 'fpdensitymorgan1', 'fr_al_oh', 'axp_5dv', 'smr_vsa5', 'chi2v', 'estate_vsa6', 'smr_vsa9', 'minestateindex', 'bcut2d_logplow', 'c3sp3', 'xp_3d', 'vsa_estate9', 'nbase', 'peoe_vsa2', 'numatomstereocenters', 'xc_5dv', 'bcut2d_mwhi', 'nocount', 'slogp_vsa2', 'smr_vsa1', 'axp_6d', 'maxabspartialcharge', 'vsa_estate5', 'fpdensitymorgan2', 'xp_7d', 'peoe_vsa10', 'num_r_centers', 'mv', 'vsa_estate10', 'xp_0dv', 'axp_4d', 'fractioncsp3', 'smr_vsa10', 'xp_7dv', 'xp_4dv', 'hallkieralpha', 'numhacceptors', 'axp_3d', 'vsa_estate7', 'slogp_vsa3', 'peoe_vsa7', 'estate_vsa10', 'axp_2d', 'c1sp3', 'axp_2dv', 'slogp_vsa4', 'estate_vsa9', 'xch_7dv', 'sps', 'chi0n', 'axp_6dv', 'fr_imidazole', 'xpc_4d', 'bcut2d_chghi', 'chi3n', 'peoe_vsa11', 'xpc_6d', 'estate_vsa1', 'xch_6dv', 'chi3v', 'axp_3dv', 'xc_5d', 'slogp_vsa5', 'maxpartialcharge', 'estate_vsa5', 'fr_hoccn', 'heavyatommolwt', 'fr_ar_n', 'mz', 'xpc_5d', 'axp_4dv', 'xc_3dv', 'xp_6d', 'bertzct', 'peoe_vsa6', 'xc_3d', 'c2sp2', 'fpdensitymorgan3', 'xpc_5dv', 'intramolecular_hbond_potential', 'molwt', 'estate_vsa7', 'xp_5d', 'kappa1', 'xp_5dv', 'chi2n', 'axp_0d', 'xch_4dv', 'xp_4d', 'mp', 'chi1n', 'mm', 'fr_nh0', 'phi', 'labuteasa', 'xp_3dv', 'mse', 'xc_6dv', 'fr_piperzine', 'chi4v', 'xch_4d', 'fr_pyridine', 'xp_2d', 'num_stereocenters', 'minabspartialcharge', 'numaliphaticheterocycles', 'chi0v', 'type_i_pattern_count', 'fr_ketone_topliss', 'fr_ether', 'fr_priamide', 'num_defined_stereocenters', 'mare', 'peoe_vsa12', 'numheteroatoms', 'peoe_vsa4', 'peoe_vsa13', 'hybratio', 'numheterocycles', 'sse', 'fr_c_o_nocoo', 'fr_thiazole', 'slogp_vsa6', 'smr_vsa7', 'vsa_estate1', 'xch_5d', 'smr_vsa2', 'amide_count', 'fr_amide', 'chi1', 'fr_urea', 'fr_aniline', 'fr_aryl_methyl', 'fr_piperdine', 'numrotatablebonds', 'fr_nitrile', 'si', 'sp', 'fr_morpholine', 'numsaturatedheterocycles', 'kappa2', 'chi0', 'mpe', 'sare', 'numaromaticheterocycles', 'naromatom', 'xpc_6dv', 'fr_nh1', 'slogp_vsa10', 'numsaturatedrings', 'c2sp3', 'slogp_vsa8', 'c1sp2', 'fr_ndealkylation2', 'spe', 'xc_6d', 'slogp_vsa11', 'numaliphaticcarbocycles', 'frac_defined_stereo', 'numunspecifiedatomstereocenters', 'fr_benzene', 'xp_1d', 'xc_4d', 'fr_methoxy', 'c4sp3', 'numvalenceelectrons', 'fr_bicyclic', 'fr_imine', 'fr_sulfone', 'c3sp2', 'ringcount', 'slogp_vsa7', 'exactmolwt', 'fr_al_oh_notert', 'fr_tetrazole', 'peoe_vsa14', 'xch_3d', 'fr_para_hydroxylation', 'numspiroatoms'],
+    "features": ['smr_vsa4', 'tpsa', 'nhohcount', 'peoe_vsa1', 'mollogp', 'vsa_estate3', 'xc_4dv', 'smr_vsa3', 'tertiary_amine_count', 'peoe_vsa8', 'minpartialcharge', 'nitrogen_span', 'vsa_estate2', 'chi1v', 'hba_hbd_ratio', 'molecular_axis_length', 'molmr', 'vsa_estate4', 'num_s_centers', 'vsa_estate6', 'qed', 'numhdonors', 'mi', 'estate_vsa4', 'axp_7d', 'kappa3', 'asphericity', 'estate_vsa8', 'estate_vsa2', 'estate_vsa3', 'peoe_vsa3', 'xp_6dv', 'bcut2d_logphi', 'vsa_estate8', 'amphiphilic_moment', 'type_ii_pattern_count', 'minestateindex', 'charge_centroid_distance', 'molecular_asymmetry', 'molecular_volume_3d', 'bcut2d_mrlow', 'axp_1d', 'vsa_estate9', 'aromatic_interaction_score', 'xp_7dv', 'bcut2d_mwlow', 'axp_7dv', 'slogp_vsa1', 'maxestateindex', 'fr_al_oh', 'nbase', 'xp_2dv', 'radius_of_gyration', 'sps', 'xch_7d', 'bcut2d_mrhi', 'axp_0dv', 'vsa_estate5', 'hallkieralpha', 'xp_0dv', 'fr_nhpyrrole', 'smr_vsa1', 'smr_vsa6', 'chi2v', 'bcut2d_mwhi', 'estate_vsa6', 'bcut2d_logplow', 'peoe_vsa2', 'fractioncsp3', 'slogp_vsa2', 'c3sp3', 'peoe_vsa7', 'estate_vsa9', 'peoe_vsa9', 'avgipc', 'smr_vsa9', 'xpc_4dv', 'balabanj', 'axp_1dv', 'mv', 'minabsestateindex', 'bcut2d_chglo', 'fpdensitymorgan2', 'axp_4d', 'numsaturatedheterocycles', 'fpdensitymorgan1', 'axp_3dv', 'axp_5d', 'smr_vsa5', 'bcut2d_chghi', 'axp_3d', 'xpc_5dv', 'chi4n', 'peoe_vsa10', 'vsa_estate7', 'peoe_vsa11', 'estate_vsa10', 'xp_7d', 'slogp_vsa5', 'xch_7dv', 'vsa_estate10', 'labuteasa', 'estate_vsa5', 'xp_3d', 'chi1', 'xch_4dv', 'xp_6d', 'estate_vsa1', 'axp_4dv', 'phi', 'xp_3dv', 'xch_6dv', 'smr_vsa10', 'num_r_centers', 'xc_5d', 'maxpartialcharge', 'xc_3d', 'peoe_vsa6', 'fr_imidazole', 'axp_2d', 'slogp_vsa3', 'mz', 'axp_6dv', 'xch_6d', 'mm', 'numatomstereocenters', 'c1sp3', 'chi1n', 'fpdensitymorgan3', 'xp_5dv', 'chi3v', 'slogp_vsa4', 'fr_ether', 'xp_2d', 'chi3n', 'xch_5dv', 'axp_6d', 'xc_5dv', 'numheterocycles', 'mpe', 'fr_hoccn', 'xc_3dv', 'type_i_pattern_count', 'chi0v', 'xch_4d', 'numsaturatedcarbocycles', 'mp', 'xch_5d', 'maxabspartialcharge', 'axp_2dv', 'bertzct', 'sse', 'xpc_6dv', 'sv', 'xpc_4d', 'si', 'chi0n', 'mse', 'xpc_6d', 'peoe_vsa12', 'xpc_5d', 'kappa2', 'axp_5dv', 'kappa1', 'chi2n', 'intramolecular_hbond_potential', 'fr_nh0', 'numaliphaticheterocycles', 'smr_vsa7', 'mare', 'fr_priamide', 'vsa_estate1', 'num_stereocenters', 'fr_nh1', 'estate_vsa7', 'fr_piperzine', 'c1sp2', 'slogp_vsa6', 'xp_5d', 'fr_aryl_methyl', 'molwt', 'chi4v', 'xc_6dv', 'heavyatommolwt', 'xp_4d', 'sp', 'slogp_vsa7', 'numhacceptors', 'c2sp3', 'peoe_vsa4', 'slogp_vsa10', 'fr_morpholine', 'fr_methoxy', 'fr_aniline', 'xp_4dv', 'fr_urea', 'c3sp2', 'fr_pyridine', 'hybratio', 'fr_thiazole', 'minabspartialcharge', 'sm', 'axp_0d', 'numaromaticheterocycles', 'nocount', 'xc_4d', 'peoe_vsa13', 'fr_amide', 'num_defined_stereocenters', 'amide_count', 'xc_6d', 'numrotatablebonds', 'c2sp2', 'fr_piperdine', 'numvalenceelectrons', 'c1sp1', 'fr_nitrile', 'fr_phenol', 'c4sp3', 'spe', 'numheteroatoms', 'estate_vsa11', 'sz', 'chi0', 'smr_vsa2', 'fr_ketone_topliss', 'slogp_vsa11', 'fr_benzene', 'fr_ndealkylation2', 'peoe_vsa5', 'fr_c_o', 'numsaturatedrings', 'exactmolwt', 'sare', 'numaliphaticrings', 'fr_al_oh_notert', 'fr_imine', 'frac_defined_stereo', 'numunspecifiedatomstereocenters', 'fr_ar_n', 'fr_bicyclic', 'fr_c_o_nocoo', 'numspiroatoms', 'fr_sulfone', 'fr_ndealkylation1'],
     "compressed_features": [],
     "train_all_data": True,
     "hyperparameters": {'n_estimators': 500, 'max_depth': 6, 'learning_rate': 0.04},

{workbench-0.8.204.dist-info → workbench-0.8.205.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: workbench
-Version: 0.8.204
+Version: 0.8.205
 Summary: Workbench: A Dashboard and Python API for creating and deploying AWS SageMaker Model Pipelines
 Author-email: SuperCowPowers LLC <support@supercowpowers.com>
 License: MIT License

{workbench-0.8.204.dist-info → workbench-0.8.205.dist-info}/RECORD

@@ -55,7 +55,7 @@ workbench/core/artifacts/data_capture_core.py,sha256=q8f79rRTYiZ7T4IQRWXl8ZvPpcv
 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/df_store_core.py,sha256=AueNr_JvuLLu_ByE7cb3u-isH9u0Q7cMP-UCgCX-Ctg,3536
-workbench/core/artifacts/endpoint_core.py,sha256=8HlZw4ZTsSIqYrCsbawfqrQMQo4Y9paiudq8ihN1Mzo,59317
+workbench/core/artifacts/endpoint_core.py,sha256=eyjEd8KXMkqUwI7rFuuT0cMZMMrdSBSj3moR-EagS8w,60244
 workbench/core/artifacts/feature_set_core.py,sha256=wZy-02WXWmSBet5t8mWXFRdv9O4MtW3hWqJuVv7Kok0,39330
 workbench/core/artifacts/model_core.py,sha256=QIgV5MJr8aDY63in83thdNc5-bzkWLn5f5vvsS4aNYo,52348
 workbench/core/artifacts/monitor_core.py,sha256=M307yz7tEzOEHgv-LmtVy9jKjSbM98fHW3ckmNYrwlU,27897
@@ -157,7 +157,7 @@ workbench/model_scripts/pytorch_model/requirements.txt,sha256=ICS5nW0wix44EJO2tJ
 workbench/model_scripts/scikit_learn/generated_model_script.py,sha256=xhQIglpAgPRCH9iwI3wI0N0V6p9AgqW0mVOMuSXzUCk,17187
 workbench/model_scripts/scikit_learn/requirements.txt,sha256=aVvwiJ3LgBUhM_PyFlb2gHXu_kpGPho3ANBzlOkfcvs,107
 workbench/model_scripts/scikit_learn/scikit_learn.template,sha256=QQvqx-eX9ZTbYmyupq6R6vIQwosmsmY_MRBPaHyfjdk,12586
-workbench/model_scripts/uq_models/generated_model_script.py,sha256=ivKtB-3MdJVnppxKez4Vz7jLW5i_sb0gLTGOcYJZ_PM,26758
+workbench/model_scripts/uq_models/generated_model_script.py,sha256=0HqH1bY3fXgZTQAFLxfnrPfBEQvTmeMus5C2z7HoeyU,26765
 workbench/model_scripts/uq_models/mapie.template,sha256=on3I40D7zyNfvfqBf5k8VXCFtmepcxKmqVWCH5Q9S84,23432
 workbench/model_scripts/uq_models/requirements.txt,sha256=fw7T7t_YJAXK3T6Ysbesxh_Agx_tv0oYx72cEBTqRDY,98
 workbench/model_scripts/xgb_model/generated_model_script.py,sha256=qUGg5R-boaswzXtgKp_J7JPxFzMdRNv51QeF-lMWL-4,19334
@@ -291,9 +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
-workbench-0.8.204.dist-info/licenses/LICENSE,sha256=RTBoTMeEwTgEhS-n8vgQ-VUo5qig0PWVd8xFPKU6Lck,1080
-workbench-0.8.204.dist-info/METADATA,sha256=M0chxsmVPAHxPCzxcL9fzH_nS3fu2Bc_DCkDGpaPyeU,10500
-workbench-0.8.204.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-workbench-0.8.204.dist-info/entry_points.txt,sha256=j02NCuno2Y_BuE4jEvw-IL73WZ9lkTpLwom29uKcLCw,458
-workbench-0.8.204.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
-workbench-0.8.204.dist-info/RECORD,,
+workbench-0.8.205.dist-info/licenses/LICENSE,sha256=RTBoTMeEwTgEhS-n8vgQ-VUo5qig0PWVd8xFPKU6Lck,1080
+workbench-0.8.205.dist-info/METADATA,sha256=4fgPE_3_5UQK9Av-WuIaRPZW-nwcIJVekAXYPbyx5hU,10500
+workbench-0.8.205.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+workbench-0.8.205.dist-info/entry_points.txt,sha256=j02NCuno2Y_BuE4jEvw-IL73WZ9lkTpLwom29uKcLCw,458
+workbench-0.8.205.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
+workbench-0.8.205.dist-info/RECORD,,