workbench 0.8.188__py3-none-any.whl → 0.8.190__py3-none-any.whl

workbench/core/artifacts/model_core.py

@@ -602,7 +602,7 @@ class ModelCore(Artifact):
         fs = FeatureSetCore(self.get_input())
 
         # See if we have a training view for this model
-        my_model_training_view = f"{self.name.replace("-", "_")}_training"
+        my_model_training_view = f"{self.name.replace('-', '_')}_training"
         view = View(fs, my_model_training_view, auto_create_view=False)
         if view.exists():
             return view

workbench/core/transforms/features_to_model/features_to_model.py

@@ -265,7 +265,7 @@ class FeaturesToModel(Transform):
         self.create_and_register_model(**kwargs)
 
         # Make a copy of the training view, to lock-in the training data used for this model
-        model_training_view_name = f"{self.output_name.replace("-", "_")}_training"
+        model_training_view_name = f"{self.output_name.replace('-', '_')}_training"
         self.log.important(f"Creating Model Training View: {model_training_view_name}...")
         feature_set.view("training").copy(f"{model_training_view_name}")
 

workbench/scripts/lambda_launcher.py

@@ -1,11 +1,13 @@
 import sys
 import os
+import json
 import importlib.util
 
 
 def main():
     if len(sys.argv) != 2:
         print("Usage: lambda_launcher <handler_module_name>")
+        print("\nOptional: Create event.json with test event")
         sys.exit(1)
 
     handler_file = sys.argv[1]
@@ -19,6 +21,15 @@ def main():
         print(f"Error: File '{handler_file}' not found")
         sys.exit(1)
 
+    # Load event configuration
+    if os.path.exists("event.json"):
+        print("Loading event from event.json")
+        with open("event.json") as f:
+            event = json.load(f)
+    else:
+        print("No event.json found, using empty event")
+        event = {}
+
     # Load the module dynamically
     spec = importlib.util.spec_from_file_location("lambda_module", handler_file)
     lambda_module = importlib.util.module_from_spec(spec)
@@ -27,12 +38,14 @@ def main():
     # Call the lambda_handler
     print(f"Invoking lambda_handler from {handler_file}...")
     print("-" * 50)
+    print(f"Event: {json.dumps(event, indent=2)}")
+    print("-" * 50)
 
-    result = lambda_module.lambda_handler({}, {})
+    result = lambda_module.lambda_handler(event, {})
 
     print("-" * 50)
     print("Result:")
-    print(result)
+    print(json.dumps(result, indent=2))
 
 
 if __name__ == "__main__":

workbench/scripts/ml_pipeline_sqs.py

@@ -14,7 +14,12 @@ workbench_bucket = cm.get_config("WORKBENCH_BUCKET")
 
 
 def submit_to_sqs(
-    script_path: str, size: str = "small", realtime: bool = False, dt: bool = False, promote: bool = False
+    script_path: str,
+    size: str = "small",
+    realtime: bool = False,
+    dt: bool = False,
+    promote: bool = False,
+    model_names: str = None,
 ) -> None:
     """
     Upload script to S3 and submit message to SQS queue for processing.
@@ -25,9 +30,10 @@ def submit_to_sqs(
         realtime: If True, sets serverless=False for real-time processing (default: False)
         dt: If True, sets DT=True in environment (default: False)
         promote: If True, sets PROMOTE=True in environment (default: False)
+        model_names: Comma-separated model names (required if dt=True)
 
     Raises:
-        ValueError: If size is invalid or script file not found
+        ValueError: If size is invalid, script file not found, or dt=True without model_names
     """
     print(f"\n{'=' * 60}")
     print("🚀  SUBMITTING ML PIPELINE JOB")
@@ -35,6 +41,11 @@ def submit_to_sqs(
 
     if size not in ["small", "medium", "large"]:
         raise ValueError(f"Invalid size '{size}'. Must be 'small', 'medium', or 'large'")
+
+    # Validate dt requirements
+    if dt and not model_names:
+        raise ValueError("model_names is required when dt=True")
+
     # Validate script exists
     script_file = Path(script_path)
     if not script_file.exists():
@@ -45,6 +56,8 @@ def submit_to_sqs(
     print(f"⚡  Mode: {'Real-time' if realtime else 'Serverless'} (serverless={'False' if realtime else 'True'})")
     print(f"🔄  DynamicTraining: {dt}")
     print(f"🆕  Promote: {promote}")
+    if model_names:
+        print(f"🏷️ Model names: {model_names}")
     print(f"🪣  Bucket: {workbench_bucket}")
     sqs = AWSAccountClamp().boto3_session.client("sqs")
     script_name = script_file.name
@@ -108,6 +121,10 @@ def submit_to_sqs(
         "PROMOTE": str(promote),
     }
 
+    # Add MODEL_NAMES if provided
+    if model_names:
+        message["environment"]["MODEL_NAMES"] = model_names
+
     # Send the message to SQS
     try:
         print("\n📨  Sending message to SQS...")
@@ -132,6 +149,8 @@ def submit_to_sqs(
     print(f"⚡  Mode: {'Real-time' if realtime else 'Serverless'} (SERVERLESS={'False' if realtime else 'True'})")
     print(f"🔄  DynamicTraining: {dt}")
     print(f"🆕  Promote: {promote}")
+    if model_names:
+        print(f"🏷️ Model names: {model_names}")
     print(f"🆔  Message ID: {message_id}")
     print("\n🔍  MONITORING LOCATIONS:")
     print(f"   • SQS Queue: AWS Console → SQS → {queue_name}")
@@ -163,9 +182,20 @@ def main():
         action="store_true",
         help="Set Promote=True (models and endpoints will use promoted naming",
     )
+    parser.add_argument(
+        "--model-names",
+        help="Comma-separated model names (required if --dt is set)",
+    )
     args = parser.parse_args()
     try:
-        submit_to_sqs(args.script_file, args.size, realtime=args.realtime, dt=args.dt, promote=args.promote)
+        submit_to_sqs(
+            args.script_file,
+            args.size,
+            realtime=args.realtime,
+            dt=args.dt,
+            promote=args.promote,
+            model_names=args.model_names,
+        )
     except Exception as e:
         print(f"\n❌  ERROR: {e}")
         log.error(f"Error: {e}")

{workbench-0.8.188.dist-info → workbench-0.8.190.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: workbench
-Version: 0.8.188
+Version: 0.8.190
 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-0.8.188.dist-info → workbench-0.8.190.dist-info}/RECORD

@@ -56,7 +56,7 @@ workbench/core/artifacts/data_source_abstract.py,sha256=5IRCzFVK-17cd4NXPMRfx99v
 workbench/core/artifacts/data_source_factory.py,sha256=YL_tA5fsgubbB3dPF6T4tO0rGgz-6oo3ge4i_YXVC-M,2380
 workbench/core/artifacts/endpoint_core.py,sha256=VH-q-R4pfKyjCOXl2Gq1pxMNf4Ir0YdMw9YIHqd7CVU,51974
 workbench/core/artifacts/feature_set_core.py,sha256=6qOJoJ9_qwtyz4neFY6vMn73Ujjeut7E0dy_e8nYfSE,31462
-workbench/core/artifacts/model_core.py,sha256=w9zWNSYHELztiXNvn04pjrIl2n6xYoiHK4Tg1Ze-ukQ,52287
+workbench/core/artifacts/model_core.py,sha256=vVERAD7cmYW8Y9tG8FmT7GMCWiudj8rJ4wfmucWrHUI,52287
 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
@@ -102,7 +102,7 @@ workbench/core/transforms/features_to_features/__init__.py,sha256=47DEQpj8HBSa-_
 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=1WFrUpGDZtnVhwefobGwObd1YadUh9IpppV98tqaQ7w,20115
+workbench/core/transforms/features_to_model/features_to_model.py,sha256=qdE7sKMWPERpmDBsBOAAkZ94FzNZftDmUMNu0Mjq6ns,20115
 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
@@ -133,14 +133,12 @@ workbench/model_scripts/custom_models/meta_endpoints/example.py,sha256=hzOAuLhIG
 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
 workbench/model_scripts/custom_models/proximity/feature_space_proximity.template,sha256=eOllmqB20BWtTiV53dgpIqXKtgSbPFDW_zf8PvM3oF0,4813
-workbench/model_scripts/custom_models/proximity/generated_model_script.py,sha256=Zk170ztSM_rNSxgbY6ofb5NaqkEdQdhYg0UZprYqRyk,9056
 workbench/model_scripts/custom_models/proximity/proximity.py,sha256=P8f3GHRhuc4QHj5KkKW0JMrHhIo2QdBiFG-JituTV1U,14633
 workbench/model_scripts/custom_models/proximity/requirements.txt,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 workbench/model_scripts/custom_models/uq_models/Readme.md,sha256=UVpL-lvtTrLqwBeQFinLhd_uNrEw4JUlggIdUSDrd-w,188
 workbench/model_scripts/custom_models/uq_models/bayesian_ridge.template,sha256=ca3CaAk6HVuNv1HnPgABTzRY3oDrRxomjgD4V1ZDwoc,6448
 workbench/model_scripts/custom_models/uq_models/ensemble_xgb.template,sha256=xlKLHeLQkScONnrlbAGIsrCm2wwsvcfv4Vdrw4nlc_8,13457
 workbench/model_scripts/custom_models/uq_models/gaussian_process.template,sha256=3nMlCi8nEbc4N-MQTzjfIcljfDQkUmWeLBfmd18m5fg,6632
-workbench/model_scripts/custom_models/uq_models/generated_model_script.py,sha256=Y89qD3gJ8wx9klXXDUQNfoLTImVFcdYLfRz-SA8mppE,21461
 workbench/model_scripts/custom_models/uq_models/meta_uq.template,sha256=XTfhODRaHlI1jZGo9pSe-TqNsk2_nuSw0xMO2fKzDv8,14011
 workbench/model_scripts/custom_models/uq_models/ngboost.template,sha256=v1rviYTJGJnQRGgAyveXhOQlS-WFCTlc2vdnWq6HIXk,8241
 workbench/model_scripts/custom_models/uq_models/proximity.py,sha256=P8f3GHRhuc4QHj5KkKW0JMrHhIo2QdBiFG-JituTV1U,14633
@@ -148,18 +146,13 @@ workbench/model_scripts/custom_models/uq_models/requirements.txt,sha256=fw7T7t_Y
 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=pWmuo-EVz0owvkRI-h9mUTYt1-ouyD-_yyQu6SQbYZ4,10350
-workbench/model_scripts/ensemble_xgb/generated_model_script.py,sha256=dsjUGm22xI1ThGn97HPKtooyEPK-HOQnf5chnZ7-MXk,10675
 workbench/model_scripts/ensemble_xgb/requirements.txt,sha256=jWlGc7HH7vqyukTm38LN4EyDi8jDUPEay4n45z-30uc,104
-workbench/model_scripts/pytorch_model/generated_model_script.py,sha256=Mr1IMQJE_ML899qjzhjkrP521IjvcAvqU0pk--FB7KY,22356
 workbench/model_scripts/pytorch_model/pytorch.template,sha256=_gRp6DH294FLxF21UpSTq7s9RFfrLjViKvjXQ4yDfBQ,21999
 workbench/model_scripts/pytorch_model/requirements.txt,sha256=ICS5nW0wix44EJO2tJszJSaUrSvhSfdedn6FcRInGx4,181
-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=QQvqx-eX9ZTbYmyupq6R6vIQwosmsmY_MRBPaHyfjdk,12586
-workbench/model_scripts/uq_models/generated_model_script.py,sha256=U4_41APyNISnJ3EHnXiaSIEdb3E1M1JT7ECNjsoX4fI,21197
 workbench/model_scripts/uq_models/mapie.template,sha256=2HIwB_658IsZiLIV1RViIZBIGgXxDsJPZinDUu8SchU,18961
 workbench/model_scripts/uq_models/requirements.txt,sha256=fw7T7t_YJAXK3T6Ysbesxh_Agx_tv0oYx72cEBTqRDY,98
-workbench/model_scripts/xgb_model/generated_model_script.py,sha256=W3koc4swpjOncpMKWqBHnTGDie0CoDpY9U1oj4OUJrI,17990
 workbench/model_scripts/xgb_model/requirements.txt,sha256=jWlGc7HH7vqyukTm38LN4EyDi8jDUPEay4n45z-30uc,104
 workbench/model_scripts/xgb_model/xgb_model.template,sha256=0uXknIEqgUaIFUfu2gfkxa3WHUr8HBBqBepGUTDvrhQ,17917
 workbench/repl/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -168,9 +161,9 @@ workbench/resources/open_source_api.key,sha256=3S0OTblsmC0msUPdE_dbBmI83xJNmYscu
 workbench/resources/signature_verify_pub.pem,sha256=V3-u-3_z2PH-805ybkKvzDOBwAbvHxcKn0jLBImEtzM,272
 workbench/scripts/check_double_bond_stereo.py,sha256=p5hnL54Weq77ES0HCELq9JeoM-PyUGkvVSeWYF2dKyo,7776
 workbench/scripts/glue_launcher.py,sha256=bIKQvfGxpAhzbeNvTnHfRW_5kQhY-169_868ZnCejJk,10692
-workbench/scripts/lambda_launcher.py,sha256=U5HevvWdwN0SUrN2kpbkf0doY-5Ih_LzjJTH-45LBJ8,925
+workbench/scripts/lambda_launcher.py,sha256=qnwgxmCeiiMWlbuqh04_Ubp55PTLgI3ADoJNzjY4mnU,1368
 workbench/scripts/ml_pipeline_batch.py,sha256=1T5JnLlUJR7bwAGBLHmLPOuj1xFRqVIQX8PsuDhHy8o,4907
-workbench/scripts/ml_pipeline_sqs.py,sha256=ebe8clE6dMONF43_JiX5Qx1WESPfGlF2-AifvJOde50,6578
+workbench/scripts/ml_pipeline_sqs.py,sha256=A-v_x5TOLSaPaR36WZaoQxmYPvTKTjzIeGPHtCgvkhc,7354
 workbench/scripts/monitor_cloud_watch.py,sha256=s7MY4bsHts0nup9G0lWESCvgJZ9Mw1Eo-c8aKRgLjMw,9235
 workbench/scripts/redis_expire.py,sha256=DxI_RKSNlrW2BsJZXcsSbaWGBgPZdPhtzHjV9SUtElE,1120
 workbench/scripts/redis_report.py,sha256=iaJSuGPyLCs6e0TMcZDoT0YyJ43xJ1u74YD8FLnnUg4,990
@@ -287,9 +280,9 @@ 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-0.8.188.dist-info/licenses/LICENSE,sha256=z4QMMPlLJkZjU8VOKqJkZiQZCEZ--saIU2Z8-p3aVc0,1080
-workbench-0.8.188.dist-info/METADATA,sha256=E6u7eeASQ5dzeL4IMVmaOUmuxp6Vr3vPWeq4oVBvAl4,9261
-workbench-0.8.188.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-workbench-0.8.188.dist-info/entry_points.txt,sha256=o7ohD4D2oygnHp7i9-C0LfcHDuPW5Tv0JXGAg97DpGk,413
-workbench-0.8.188.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
-workbench-0.8.188.dist-info/RECORD,,
+workbench-0.8.190.dist-info/licenses/LICENSE,sha256=z4QMMPlLJkZjU8VOKqJkZiQZCEZ--saIU2Z8-p3aVc0,1080
+workbench-0.8.190.dist-info/METADATA,sha256=Qv7v2gWbBQkfpV3w6RCOphkaovGN29Oa6GuecCOlsok,9261
+workbench-0.8.190.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+workbench-0.8.190.dist-info/entry_points.txt,sha256=o7ohD4D2oygnHp7i9-C0LfcHDuPW5Tv0JXGAg97DpGk,413
+workbench-0.8.190.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
+workbench-0.8.190.dist-info/RECORD,,

workbench/model_scripts/custom_models/proximity/generated_model_script.py

@@ -1,136 +0,0 @@
-# Model: feature_space_proximity
-#
-# Description: The feature_space_proximity model computes nearest neighbors for the given feature space
-#
-
-# Template Placeholders
-TEMPLATE_PARAMS = {
-    "id_column": "udm_mol_bat_id",
-    "features": ['chi2v', 'fr_sulfone', 'chi1v', 'bcut2d_logplow', 'fr_piperzine', 'kappa3', 'smr_vsa1', 'slogp_vsa5', 'fr_ketone_topliss', 'fr_sulfonamd', 'fr_imine', 'fr_benzene', 'fr_ester', 'chi2n', 'labuteasa', 'peoe_vsa2', 'smr_vsa6', 'bcut2d_chglo', 'fr_sh', 'peoe_vsa1', 'fr_allylic_oxid', 'chi4n', 'fr_ar_oh', 'fr_nh0', 'fr_term_acetylene', 'slogp_vsa7', 'slogp_vsa4', 'estate_vsa1', 'vsa_estate4', 'numbridgeheadatoms', 'numheterocycles', 'fr_ketone', 'fr_morpholine', 'fr_guanido', 'estate_vsa2', 'numheteroatoms', 'fr_nitro_arom_nonortho', 'fr_piperdine', 'nocount', 'numspiroatoms', 'fr_aniline', 'fr_thiophene', 'slogp_vsa10', 'fr_amide', 'slogp_vsa2', 'fr_epoxide', 'vsa_estate7', 'fr_ar_coo', 'fr_imidazole', 'fr_nitrile', 'fr_oxazole', 'numsaturatedrings', 'fr_pyridine', 'fr_hoccn', 'fr_ndealkylation1', 'numaliphaticheterocycles', 'fr_phenol', 'maxpartialcharge', 'vsa_estate5', 'peoe_vsa13', 'minpartialcharge', 'qed', 'fr_al_oh', 'slogp_vsa11', 'chi0n', 'fr_bicyclic', 'peoe_vsa12', 'fpdensitymorgan1', 'fr_oxime', 'molwt', 'fr_dihydropyridine', 'smr_vsa5', 'peoe_vsa5', 'fr_nitro', 'hallkieralpha', 'heavyatommolwt', 'fr_alkyl_halide', 'peoe_vsa8', 'fr_nhpyrrole', 'fr_isocyan', 'bcut2d_chghi', 'fr_lactam', 'peoe_vsa11', 'smr_vsa9', 'tpsa', 'chi4v', 'slogp_vsa1', 'phi', 'bcut2d_logphi', 'avgipc', 'estate_vsa11', 'fr_coo', 'bcut2d_mwhi', 'numunspecifiedatomstereocenters', 'vsa_estate10', 'estate_vsa8', 'numvalenceelectrons', 'fr_nh2', 'fr_lactone', 'vsa_estate1', 'estate_vsa4', 'numatomstereocenters', 'vsa_estate8', 'fr_para_hydroxylation', 'peoe_vsa3', 'fr_thiazole', 'peoe_vsa10', 'fr_ndealkylation2', 'slogp_vsa12', 'peoe_vsa9', 'maxestateindex', 'fr_quatn', 'smr_vsa7', 'minestateindex', 'numaromaticheterocycles', 'numrotatablebonds', 'fr_ar_nh', 'fr_ether', 'exactmolwt', 'fr_phenol_noorthohbond', 'slogp_vsa3', 'fr_ar_n', 'sps', 'fr_c_o_nocoo', 'bertzct', 'peoe_vsa7', 'slogp_vsa8', 'numradicalelectrons', 'molmr', 'fr_tetrazole', 'numsaturatedcarbocycles', 'bcut2d_mrhi', 'kappa1', 'numamidebonds', 'fpdensitymorgan2', 'smr_vsa8', 'chi1n', 'estate_vsa6', 'fr_barbitur', 'fr_diazo', 'kappa2', 'chi0', 'bcut2d_mrlow', 'balabanj', 'peoe_vsa4', 'numhacceptors', 'fr_sulfide', 'chi3n', 'smr_vsa2', 'fr_al_oh_notert', 'fr_benzodiazepine', 'fr_phos_ester', 'fr_aldehyde', 'fr_coo2', 'estate_vsa5', 'fr_prisulfonamd', 'numaromaticcarbocycles', 'fr_unbrch_alkane', 'fr_urea', 'fr_nitroso', 'smr_vsa10', 'fr_c_s', 'smr_vsa3', 'fr_methoxy', 'maxabspartialcharge', 'slogp_vsa9', 'heavyatomcount', 'fr_azide', 'chi3v', 'smr_vsa4', 'mollogp', 'chi0v', 'fr_aryl_methyl', 'fr_nh1', 'fpdensitymorgan3', 'fr_furan', 'fr_hdrzine', 'fr_arn', 'numaromaticrings', 'vsa_estate3', 'fr_azo', 'fr_halogen', 'estate_vsa9', 'fr_hdrzone', 'numhdonors', 'fr_alkyl_carbamate', 'fr_isothiocyan', 'minabspartialcharge', 'fr_al_coo', 'ringcount', 'chi1', 'estate_vsa7', 'fr_nitro_arom', 'vsa_estate9', 'minabsestateindex', 'maxabsestateindex', 'vsa_estate6', 'estate_vsa10', 'estate_vsa3', 'fr_n_o', 'fr_amidine', 'fr_thiocyan', 'fr_phos_acid', 'fr_c_o', 'fr_imide', 'numaliphaticrings', 'peoe_vsa6', 'vsa_estate2', 'nhohcount', 'numsaturatedheterocycles', 'slogp_vsa6', 'peoe_vsa14', 'fractioncsp3', 'bcut2d_mwlow', 'numaliphaticcarbocycles', 'fr_priamide', 'nacid', 'nbase', 'naromatom', 'narombond', 'sz', 'sm', 'sv', 'sse', 'spe', 'sare', 'sp', 'si', 'mz', 'mm', 'mv', 'mse', 'mpe', 'mare', 'mp', 'mi', 'xch_3d', 'xch_4d', 'xch_5d', 'xch_6d', 'xch_7d', 'xch_3dv', 'xch_4dv', 'xch_5dv', 'xch_6dv', 'xch_7dv', 'xc_3d', 'xc_4d', 'xc_5d', 'xc_6d', 'xc_3dv', 'xc_4dv', 'xc_5dv', 'xc_6dv', 'xpc_4d', 'xpc_5d', 'xpc_6d', 'xpc_4dv', 'xpc_5dv', 'xpc_6dv', 'xp_0d', 'xp_1d', 'xp_2d', 'xp_3d', 'xp_4d', 'xp_5d', 'xp_6d', 'xp_7d', 'axp_0d', 'axp_1d', 'axp_2d', 'axp_3d', 'axp_4d', 'axp_5d', 'axp_6d', 'axp_7d', 'xp_0dv', 'xp_1dv', 'xp_2dv', 'xp_3dv', 'xp_4dv', 'xp_5dv', 'xp_6dv', 'xp_7dv', 'axp_0dv', 'axp_1dv', 'axp_2dv', 'axp_3dv', 'axp_4dv', 'axp_5dv', 'axp_6dv', 'axp_7dv', 'c1sp1', 'c2sp1', 'c1sp2', 'c2sp2', 'c3sp2', 'c1sp3', 'c2sp3', 'c3sp3', 'c4sp3', 'hybratio', 'fcsp3', 'num_stereocenters', 'num_unspecified_stereocenters', 'num_defined_stereocenters', 'num_r_centers', 'num_s_centers', 'num_stereobonds', 'num_e_bonds', 'num_z_bonds', 'stereo_complexity', 'frac_defined_stereo'],
-    "target": "udm_asy_res_free_percent",
-    "track_columns": None,
-}
-
-from io import StringIO
-import json
-import argparse
-import os
-import pandas as pd
-
-# Local Imports
-from proximity import Proximity
-
-
-# Function to check if dataframe is empty
-def check_dataframe(df: pd.DataFrame, df_name: str) -> None:
-    """Check if the DataFrame is empty and raise an error if so."""
-    if df.empty:
-        msg = f"*** The training data {df_name} has 0 rows! ***STOPPING***"
-        print(msg)
-        raise ValueError(msg)
-
-
-# Function to match DataFrame columns to model features (case-insensitive)
-def match_features_case_insensitive(df: pd.DataFrame, model_features: list) -> pd.DataFrame:
-    """Match and rename DataFrame columns to match the model's features, case-insensitively."""
-    # Create a set of exact matches from the DataFrame columns
-    exact_match_set = set(df.columns)
-
-    # Create a case-insensitive map of DataFrame columns
-    column_map = {col.lower(): col for col in df.columns}
-    rename_dict = {}
-
-    # Build a dictionary for renaming columns based on case-insensitive matching
-    for feature in model_features:
-        if feature in exact_match_set:
-            rename_dict[feature] = feature
-        elif feature.lower() in column_map:
-            rename_dict[column_map[feature.lower()]] = feature
-
-    # Rename columns in the DataFrame to match model features
-    return df.rename(columns=rename_dict)
-
-
-# TRAINING SECTION
-#
-# This section (__main__) is where SageMaker will execute the training job
-# and save the model artifacts to the model directory.
-#
-if __name__ == "__main__":
-    # Template Parameters
-    id_column = TEMPLATE_PARAMS["id_column"]
-    features = TEMPLATE_PARAMS["features"]
-    target = TEMPLATE_PARAMS["target"]  # Can be None for unsupervised models
-    track_columns = TEMPLATE_PARAMS["track_columns"]  # Can be None
-
-    # Script arguments for input/output directories
-    parser = argparse.ArgumentParser()
-    parser.add_argument("--model-dir", type=str, default=os.environ.get("SM_MODEL_DIR", "/opt/ml/model"))
-    parser.add_argument("--train", type=str, default=os.environ.get("SM_CHANNEL_TRAIN", "/opt/ml/input/data/train"))
-    parser.add_argument(
-        "--output-data-dir", type=str, default=os.environ.get("SM_OUTPUT_DATA_DIR", "/opt/ml/output/data")
-    )
-    args = parser.parse_args()
-
-    # Load training data from the specified directory
-    training_files = [os.path.join(args.train, file) for file in os.listdir(args.train) if file.endswith(".csv")]
-    all_df = pd.concat([pd.read_csv(file, engine="python") for file in training_files])
-
-    # Check if the DataFrame is empty
-    check_dataframe(all_df, "training_df")
-
-    # Create the Proximity model
-    model = Proximity(all_df, id_column, features, target, track_columns=track_columns)
-
-    # Now serialize the model
-    model.serialize(args.model_dir)
-
-
-# Model loading and prediction functions
-def model_fn(model_dir):
-
-    # Deserialize the model
-    model = Proximity.deserialize(model_dir)
-    return model
-
-
-def input_fn(input_data, content_type):
-    """Parse input data and return a DataFrame."""
-    if not input_data:
-        raise ValueError("Empty input data is not supported!")
-
-    # Decode bytes to string if necessary
-    if isinstance(input_data, bytes):
-        input_data = input_data.decode("utf-8")
-
-    if "text/csv" in content_type:
-        return pd.read_csv(StringIO(input_data))
-    elif "application/json" in content_type:
-        return pd.DataFrame(json.loads(input_data))  # Assumes JSON array of records
-    else:
-        raise ValueError(f"{content_type} not supported!")
-
-
-def output_fn(output_df, accept_type):
-    """Supports both CSV and JSON output formats."""
-    use_explicit_na = False
-    if "text/csv" in accept_type:
-        if use_explicit_na:
-            csv_output = output_df.fillna("N/A").to_csv(index=False)  # CSV with N/A for missing values
-        else:
-            csv_output = output_df.to_csv(index=False)
-        return csv_output, "text/csv"
-    elif "application/json" in accept_type:
-        return output_df.to_json(orient="records"), "application/json"  # JSON array of records (NaNs -> null)
-    else:
-        raise RuntimeError(f"{accept_type} accept type is not supported by this script.")
-
-
-# Prediction function
-def predict_fn(df, model):
-    # Match column names before prediction if needed
-    df = match_features_case_insensitive(df, model.features + [model.id_column])
-
-    # Compute Nearest neighbors
-    df = model.neighbors(df)
-    return df