workbench 0.8.164__py3-none-any.whl → 0.8.165__py3-none-any.whl

workbench/model_scripts/xgb_model/generated_model_script.py

@@ -28,12 +28,12 @@ from typing import List, Tuple
 
 # Template Parameters
 TEMPLATE_PARAMS = {
-    "model_type": "classifier",
-    "target_column": "solubility_class",
-    "features": ['molwt', 'mollogp', 'molmr', 'heavyatomcount', 'numhacceptors', 'numhdonors', 'numheteroatoms', 'numrotatablebonds', 'numvalenceelectrons', 'numaromaticrings', 'numsaturatedrings', 'numaliphaticrings', 'ringcount', 'tpsa', 'labuteasa', 'balabanj', 'bertzct', 'fingerprint'],
-    "compressed_features": ['fingerprint'],
-    "model_metrics_s3_path": "s3://sandbox-sageworks-artifacts/models/aqsol-fingerprints-plus-class/training",
-    "train_all_data": True
+    "model_type": "regressor",
+    "target_column": "solubility",
+    "features": ['molwt', 'mollogp', 'molmr', 'heavyatomcount', 'numhacceptors', 'numhdonors', 'numheteroatoms', 'numrotatablebonds', 'numvalenceelectrons', 'numaromaticrings', 'numsaturatedrings', 'numaliphaticrings', 'ringcount', 'tpsa', 'labuteasa', 'balabanj', 'bertzct', 'apol', 'avgipc', 'bcut2d_chghi', 'bcut2d_chglo', 'bcut2d_logphi', 'bcut2d_logplow', 'bcut2d_mrhi', 'bcut2d_mrlow', 'bcut2d_mwhi', 'bcut2d_mwlow', 'bpol', 'chi0', 'chi0n', 'chi0v', 'chi1', 'chi1n', 'chi1v', 'chi2n', 'chi2v', 'chi3n', 'chi3v', 'chi4n', 'chi4v', 'chiral_centers', 'chiral_fp', 'db_fp', 'db_stereo', 'e_cnt', 'estate_vsa1', 'estate_vsa10', 'estate_vsa11', 'estate_vsa2', 'estate_vsa3', 'estate_vsa4', 'estate_vsa5', 'estate_vsa6', 'estate_vsa7', 'estate_vsa8', 'estate_vsa9', 'exactmolwt', 'fpdensitymorgan1', 'fpdensitymorgan2', 'fpdensitymorgan3', 'fr_al_coo', 'fr_al_oh', 'fr_al_oh_notert', 'fr_aldehyde', 'fr_alkyl_carbamate', 'fr_alkyl_halide', 'fr_allylic_oxid', 'fr_amide', 'fr_amidine', 'fr_aniline', 'fr_ar_coo', 'fr_ar_n', 'fr_ar_nh', 'fr_ar_oh', 'fr_arn', 'fr_aryl_methyl', 'fr_azide', 'fr_azo', 'fr_barbitur', 'fr_benzene', 'fr_benzodiazepine', 'fr_bicyclic', 'fr_c_o', 'fr_c_o_nocoo', 'fr_c_s', 'fr_coo', 'fr_coo2', 'fr_diazo', 'fr_dihydropyridine', 'fr_epoxide', 'fr_ester', 'fr_ether', 'fr_furan', 'fr_guanido', 'fr_halogen', 'fr_hdrzine', 'fr_hdrzone', 'fr_hoccn', 'fr_imidazole', 'fr_imide', 'fr_imine', 'fr_isocyan', 'fr_isothiocyan', 'fr_ketone', 'fr_ketone_topliss', 'fr_lactam', 'fr_lactone', 'fr_methoxy', 'fr_morpholine', 'fr_n_o', 'fr_ndealkylation1', 'fr_ndealkylation2', 'fr_nh0', 'fr_nh1', 'fr_nh2', 'fr_nhpyrrole', 'fr_nitrile', 'fr_nitro', 'fr_nitro_arom', 'fr_nitro_arom_nonortho', 'fr_nitroso', 'fr_oxazole', 'fr_oxime', 'fr_para_hydroxylation', 'fr_phenol', 'fr_phenol_noorthohbond', 'fr_phos_acid', 'fr_phos_ester', 'fr_piperdine', 'fr_piperzine', 'fr_priamide', 'fr_prisulfonamd', 'fr_pyridine', 'fr_quatn', 'fr_sh', 'fr_sulfide', 'fr_sulfonamd', 'fr_sulfone', 'fr_term_acetylene', 'fr_tetrazole', 'fr_thiazole', 'fr_thiocyan', 'fr_thiophene', 'fr_unbrch_alkane', 'fr_urea', 'fractioncsp3', 'hallkieralpha', 'has_stereo', 'heavyatommolwt', 'kappa1', 'kappa2', 'kappa3', 'maxabsestateindex', 'maxabspartialcharge', 'maxestateindex', 'maxpartialcharge', 'minabsestateindex', 'minabspartialcharge', 'minestateindex', 'minpartialcharge', 'nacid', 'naromatom', 'narombond', 'nbase', 'nhohcount', 'nocount', 'nrot', 'numaliphaticcarbocycles', 'numaliphaticheterocycles', 'numamidebonds', 'numaromaticcarbocycles', 'numaromaticheterocycles', 'numatomstereocenters', 'numbridgeheadatoms', 'numheterocycles', 'numradicalelectrons', 'numsaturatedcarbocycles', 'numsaturatedheterocycles', 'numspiroatoms', 'numunspecifiedatomstereocenters', 'peoe_vsa1', 'peoe_vsa10', 'peoe_vsa11', 'peoe_vsa12', 'peoe_vsa13', 'peoe_vsa14', 'peoe_vsa2', 'peoe_vsa3', 'peoe_vsa4', 'peoe_vsa5', 'peoe_vsa6', 'peoe_vsa7', 'peoe_vsa8', 'peoe_vsa9', 'phi', 'qed', 'r_cnt', 's_cnt', 'slogp_vsa1', 'slogp_vsa10', 'slogp_vsa11', 'slogp_vsa12', 'slogp_vsa2', 'slogp_vsa3', 'slogp_vsa4', 'slogp_vsa5', 'slogp_vsa6', 'slogp_vsa7', 'slogp_vsa8', 'slogp_vsa9', 'smr_vsa1', 'smr_vsa10', 'smr_vsa2', 'smr_vsa3', 'smr_vsa4', 'smr_vsa5', 'smr_vsa6', 'smr_vsa7', 'smr_vsa8', 'smr_vsa9', 'sps', 'vsa_estate1', 'vsa_estate10', 'vsa_estate2', 'vsa_estate3', 'vsa_estate4', 'vsa_estate5', 'vsa_estate6', 'vsa_estate7', 'vsa_estate8', 'vsa_estate9', 'z_cnt'],
+    "compressed_features": [],
+    "model_metrics_s3_path": "s3://sandbox-sageworks-artifacts/models/aqsol-mol-regression/training",
+    "train_all_data": False
 }
 
 # Function to check if dataframe is empty

{workbench-0.8.164.dist-info → workbench-0.8.165.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: workbench
-Version: 0.8.164
+Version: 0.8.165
 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-0.8.164.dist-info → workbench-0.8.165.dist-info}/RECORD

@@ -158,7 +158,7 @@ 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=dm11XC6SHo_-zoYGuJRmc46OWDCz9jnRdHTVYCJGnVw,18213
+workbench/model_scripts/xgb_model/generated_model_script.py,sha256=mYl7Wfokbynqrxd_1UOG-N3VUYlOuzdyEkmAKOcgDOQ,21326
 workbench/model_scripts/xgb_model/requirements.txt,sha256=jWlGc7HH7vqyukTm38LN4EyDi8jDUPEay4n45z-30uc,104
 workbench/model_scripts/xgb_model/xgb_model.template,sha256=RaUr8X6al5R2IILNKgGUH05Gb4H7AFFG9RE524_VH7Q,17935
 workbench/repl/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -275,9 +275,9 @@ 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-0.8.164.dist-info/licenses/LICENSE,sha256=z4QMMPlLJkZjU8VOKqJkZiQZCEZ--saIU2Z8-p3aVc0,1080
-workbench-0.8.164.dist-info/METADATA,sha256=qZKnCu_6ahD4lz6rmMk2VW4RyI--YnZafIZaUGMiOHI,9209
-workbench-0.8.164.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-workbench-0.8.164.dist-info/entry_points.txt,sha256=oZykkheWiiIBjRE8cS5SdcxwmZKSFaQEGwMBjNh-eNM,238
-workbench-0.8.164.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
-workbench-0.8.164.dist-info/RECORD,,
+workbench-0.8.165.dist-info/licenses/LICENSE,sha256=z4QMMPlLJkZjU8VOKqJkZiQZCEZ--saIU2Z8-p3aVc0,1080
+workbench-0.8.165.dist-info/METADATA,sha256=ET9NQ-NKZIP4pJelWJ3R_SqXS4Nn6C1MhQ5CtZIqu1o,9209
+workbench-0.8.165.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+workbench-0.8.165.dist-info/entry_points.txt,sha256=oZykkheWiiIBjRE8cS5SdcxwmZKSFaQEGwMBjNh-eNM,238
+workbench-0.8.165.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
+workbench-0.8.165.dist-info/RECORD,,