workbench 0.8.172__py3-none-any.whl → 0.8.174__py3-none-any.whl
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- workbench/algorithms/graph/light/proximity_graph.py +2 -1
- workbench/api/compound.py +1 -1
- workbench/api/monitor.py +1 -16
- workbench/core/artifacts/data_capture_core.py +348 -0
- workbench/core/artifacts/endpoint_core.py +9 -3
- workbench/core/artifacts/monitor_core.py +33 -249
- workbench/core/transforms/data_to_features/light/molecular_descriptors.py +4 -4
- workbench/model_scripts/custom_models/chem_info/mol_descriptors.py +471 -0
- workbench/model_scripts/custom_models/chem_info/mol_standardize.py +428 -0
- workbench/model_scripts/custom_models/chem_info/molecular_descriptors.py +7 -9
- workbench/model_scripts/custom_models/uq_models/generated_model_script.py +95 -204
- workbench/model_scripts/xgb_model/generated_model_script.py +5 -5
- workbench/repl/workbench_shell.py +3 -3
- workbench/utils/chem_utils/__init__.py +0 -0
- workbench/utils/chem_utils/fingerprints.py +134 -0
- workbench/utils/chem_utils/misc.py +194 -0
- workbench/utils/chem_utils/mol_descriptors.py +471 -0
- workbench/utils/chem_utils/mol_standardize.py +428 -0
- workbench/utils/chem_utils/mol_tagging.py +348 -0
- workbench/utils/chem_utils/projections.py +209 -0
- workbench/utils/chem_utils/salts.py +256 -0
- workbench/utils/chem_utils/sdf.py +292 -0
- workbench/utils/chem_utils/toxicity.py +250 -0
- workbench/utils/chem_utils/vis.py +253 -0
- workbench/utils/monitor_utils.py +44 -62
- workbench/utils/pandas_utils.py +3 -3
- workbench/web_interface/components/plugins/generated_compounds.py +1 -1
- {workbench-0.8.172.dist-info → workbench-0.8.174.dist-info}/METADATA +1 -1
- {workbench-0.8.172.dist-info → workbench-0.8.174.dist-info}/RECORD +33 -22
- workbench/model_scripts/custom_models/chem_info/local_utils.py +0 -769
- workbench/model_scripts/custom_models/chem_info/tautomerize.py +0 -83
- workbench/utils/chem_utils.py +0 -1556
- {workbench-0.8.172.dist-info → workbench-0.8.174.dist-info}/WHEEL +0 -0
- {workbench-0.8.172.dist-info → workbench-0.8.174.dist-info}/entry_points.txt +0 -0
- {workbench-0.8.172.dist-info → workbench-0.8.174.dist-info}/licenses/LICENSE +0 -0
- {workbench-0.8.172.dist-info → workbench-0.8.174.dist-info}/top_level.txt +0 -0
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@@ -5,7 +5,7 @@ import dash_bootstrap_components as dbc
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# Workbench Imports
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from workbench.api.compound import Compound
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from workbench.utils.chem_utils import svg_from_smiles
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from workbench.utils.chem_utils.vis import svg_from_smiles
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from workbench.web_interface.components.plugin_interface import PluginInterface, PluginPage, PluginInputType
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from workbench.utils.theme_manager import ThemeManager
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from workbench.utils.ai_summary import AISummary
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@@ -1,6 +1,6 @@
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Metadata-Version: 2.4
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Name: workbench
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Version: 0.8.
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Version: 0.8.174
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Summary: Workbench: A Dashboard and Python API for creating and deploying AWS SageMaker Model Pipelines
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Author-email: SuperCowPowers LLC <support@supercowpowers.com>
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License-Expression: MIT
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@@ -17,7 +17,7 @@ workbench/algorithms/graph/__init__.py,sha256=Hi2vBi-qw2OPLZnCu5qVTDdorRMOd3wNIt
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workbench/algorithms/graph/heavy/Readme.md,sha256=QzefnMevGXHBtaP3umzMNn2KEdNQMvJkJNbhkrUw7QE,96
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workbench/algorithms/graph/light/Readme.md,sha256=8kP_hRrRC6JtKtl5qyTwrV6gdO5rz6uq54c8WW1fTLg,122
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workbench/algorithms/graph/light/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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workbench/algorithms/graph/light/proximity_graph.py,sha256=
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workbench/algorithms/graph/light/proximity_graph.py,sha256=cwPqyswX4l4my8yGyC3LDZ0Jc5ZkVFx3N6W8xFxfzEY,9651
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workbench/algorithms/spark/Readme.md,sha256=18bPoFISlT3Ls5t1cBGb5N5Z6lOWyJupQkQxab1wcO4,615
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workbench/algorithms/sql/Readme.md,sha256=fzm4jQ-unJWT-fp5JhIjpApYSAqHUGSiuHE0eNfbF4A,685
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workbench/algorithms/sql/__init__.py,sha256=TbOZQwCfx6Tjc3pCCLCiM31wpCX26j5MBNQ6yG11EwY,462
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@@ -28,7 +28,7 @@ workbench/algorithms/sql/outliers.py,sha256=2hoilOk0gaz9pwrnGEBY2y7M-UqFED3KO_mF
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workbench/algorithms/sql/sample_rows.py,sha256=SRYoGb24QP_iPvOoW9bGZ95yZuseYDtyoNhilfoLu34,2688
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workbench/algorithms/sql/value_counts.py,sha256=F-rZoLTTKv1cHYl2_tDlvWDjczy76uLTr3EMHa-WrEk,3340
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workbench/api/__init__.py,sha256=kvrP70ypDOMdPGj_Eeftdh8J0lu_1qQVne6GXMkD4_E,1027
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workbench/api/compound.py,sha256=
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workbench/api/compound.py,sha256=kf5EaM5qjWwsZutcxqj9IC_MPnDV1uVHDMns9OA_GOo,2545
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workbench/api/data_source.py,sha256=Ngz36YZWxFfpJbmURhM1LQPYjh5kdpZNGo6_fCRePbA,8321
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workbench/api/df_store.py,sha256=Wybb3zO-jPpAi2Ns8Ks1-lagvXAaBlRpBZHhnnl3Lms,6131
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workbench/api/endpoint.py,sha256=RWGqxsCW_pMiENMb_XZlm2ZCldMS4suEBM3F5gT3hYI,3814
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@@ -36,7 +36,7 @@ workbench/api/feature_set.py,sha256=Yxei3tvWR4gSLcdJnNndux07dNeKNu1HKgsChJtHxEM,
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workbench/api/graph_store.py,sha256=LremJyPrQFgsHb7hxsctuCsoxx3p7TKtaY5qALHe6pc,4372
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workbench/api/meta.py,sha256=1_9989cPvf3hd3tA-83hLijOGNnhwXAF8aZF45adeDQ,8596
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workbench/api/model.py,sha256=RkFVXnlLcMlzNKRUFr_GCmZ7IQJMyhB2lwMwd22HBBo,4691
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workbench/api/monitor.py,sha256=
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workbench/api/monitor.py,sha256=Cez89Uac7Tzt47FxkjoX-YDGccEhvBcxw3sZFtw4ud8,4506
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workbench/api/parameter_store.py,sha256=7BObkuATuP6C5AG_46kCWsmuCwuh1vgMJDBSN0gTkwM,4294
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workbench/api/pipeline.py,sha256=MSYGrDSXrRB_oQELtAlOwBfxSBTw3REAkHy5XBHau0Y,6261
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workbench/cached/__init__.py,sha256=wvTyIFvusv2HjU3yop6OSr3js5_-SZuR8nPmlCuZQJ4,525
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@@ -51,12 +51,13 @@ workbench/core/artifacts/__init__.py,sha256=ps7rA_rbWnDbvWbg4kvu--IKMY8WmbPRyv4S
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workbench/core/artifacts/artifact.py,sha256=AtTw8wfMd-fi7cHJHsBAXHUk53kRW_6lyBwwsIbHw54,17750
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workbench/core/artifacts/athena_source.py,sha256=RNmCe7s6uH4gVHpcdJcL84aSbF5Q1ahJBLLGwHYRXEU,26081
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workbench/core/artifacts/cached_artifact_mixin.py,sha256=ngqFLZ4cQx_TFouXZgXZQsv_7W6XCvxVGXXSfzzaft8,3775
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workbench/core/artifacts/data_capture_core.py,sha256=jOMLK2N8jst6WBbZ-XEVwnGz2JKiKS5RY84hMv5o_g4,14579
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workbench/core/artifacts/data_source_abstract.py,sha256=5IRCzFVK-17cd4NXPMRfx99vQAmQ0WHE5jcm5RfsVTg,10619
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workbench/core/artifacts/data_source_factory.py,sha256=YL_tA5fsgubbB3dPF6T4tO0rGgz-6oo3ge4i_YXVC-M,2380
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workbench/core/artifacts/endpoint_core.py,sha256=
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workbench/core/artifacts/endpoint_core.py,sha256=lwgiz0jttW8C4YqcKaA8nf231WI3kol-nLnKcAbFJko,49049
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workbench/core/artifacts/feature_set_core.py,sha256=055VdSYR09HP4ygAuYvIYtHQ7Ec4XxsZygpgEl5H5jQ,29136
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workbench/core/artifacts/model_core.py,sha256=6d5dV4DGUBgD9E_Gpk0F5x7OEc4oiDKokvA8m42vnK4,51724
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workbench/core/artifacts/monitor_core.py,sha256=
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workbench/core/artifacts/monitor_core.py,sha256=M307yz7tEzOEHgv-LmtVy9jKjSbM98fHW3ckmNYrwlU,27897
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workbench/core/cloud_platform/cloud_meta.py,sha256=-g4-LTC3D0PXb3VfaXdLR1ERijKuHdffeMK_zhD-koQ,8809
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workbench/core/cloud_platform/aws/README.md,sha256=QT5IQXoUHbIA0qQ2wO6_2P2lYjYQFVYuezc22mWY4i8,97
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workbench/core/cloud_platform/aws/aws_account_clamp.py,sha256=vAVC_HEk1YGSlo5F2bhQlWUxPN2QgRe3ht73O42faWQ,6452
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@@ -96,7 +97,7 @@ workbench/core/transforms/data_to_features/heavy/glue/Readme.md,sha256=TuyCatWfo
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workbench/core/transforms/data_to_features/heavy/storage/data_to_features_heavy_old.py,sha256=tIfmnUjUAYpJhyHjHmM2D6jIt1pN7SabBqS8exV6f40,6438
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workbench/core/transforms/data_to_features/light/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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workbench/core/transforms/data_to_features/light/data_to_features_light.py,sha256=CvybCeWom6CMkVJEf3gyD3MWCgntTUtWtRIF6v9Q_iU,3592
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workbench/core/transforms/data_to_features/light/molecular_descriptors.py,sha256=
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workbench/core/transforms/data_to_features/light/molecular_descriptors.py,sha256=dOAJsei8-JYoPMzhKQjQVHex7Vx_KexQGQXOQSezq7w,2436
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workbench/core/transforms/features_to_features/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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workbench/core/transforms/features_to_features/heavy/emr/Readme.md,sha256=YtQgCEQeKe0CQXQkhzMTYq9xOtCsCYb5P5LW2BmRKWQ,68
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workbench/core/transforms/features_to_features/heavy/glue/Readme.md,sha256=TuyCatWfoDr99zUwvOcxf-TqMkQzaMqXlj5nmFcRzfo,48
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workbench/core/views/storage/mdq_view.py,sha256=qf_ep1KwaXOIfO930laEwNIiCYP7VNOqjE3VdHfopRE,5195
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workbench/model_scripts/script_generation.py,sha256=dL23XYwEsHIStc7i53DtF_47FqOrI9gq0kQAT6sNpZ8,7923
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workbench/model_scripts/custom_models/chem_info/Readme.md,sha256=mH1lxJ4Pb7F5nBnVXaiuxpi8zS_yjUw_LBJepVKXhlA,574
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workbench/model_scripts/custom_models/chem_info/
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workbench/model_scripts/custom_models/chem_info/mol_descriptors.py,sha256=N07kGqyLd9DE9S23WfPqXGO5NMQzNxe0jtl1RgtC4yY,18315
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workbench/model_scripts/custom_models/chem_info/mol_standardize.py,sha256=-BMtNzZSbXFnfoxFESHdfg7yjXO83JVecpIEsj39eDM,17145
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workbench/model_scripts/custom_models/chem_info/molecular_descriptors.py,sha256=xljMjdfh4Idi4v1Afq1zZxvF1SDa7pDOLSAhvGBEj88,2891
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workbench/model_scripts/custom_models/chem_info/morgan_fingerprints.py,sha256=tMyMmeN1xajVWkqkV5mobYB8CYkzW9FRH8Vi3t81uo8,3231
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workbench/model_scripts/custom_models/chem_info/tautomerize.py,sha256=KAxTAqtTql4_FvnrAyYRgaJEmtAx399HXA_iw_awa08,3125
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workbench/model_scripts/custom_models/meta_endpoints/example.py,sha256=hzOAuLhIGB8vei-555ruNxpsE1GhuByHGjGB0zw8GSs,1726
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workbench/model_scripts/custom_models/network_security/Readme.md,sha256=Z2gtiu0hLHvEJ1x-_oFq3qJZcsK81sceBAGAGltpqQ8,222
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workbench/model_scripts/custom_models/proximity/Readme.md,sha256=RlMFAJZgAT2mCgDk-UwR_R0Y_NbCqeI5-8DUsxsbpWQ,289
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workbench/model_scripts/custom_models/uq_models/ensemble_xgb.template,sha256=0IJnSBACQ556ldEiPqR7yPCOOLJs1hQhHmPBvB2d9tY,13491
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workbench/model_scripts/custom_models/uq_models/gaussian_process.template,sha256=QbDUfkiPCwJ-c-4Twgu4utZuYZaAyeW_3T1IP-_tutw,6683
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workbench/model_scripts/custom_models/uq_models/generated_model_script.py,sha256=
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workbench/model_scripts/custom_models/uq_models/generated_model_script.py,sha256=yJOL29TWtIAPbhuqK1m9w-MfWq0MVfJcI412VVgDO04,17583
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workbench/model_scripts/custom_models/uq_models/mapie.template,sha256=D94Y3U7IruGQlu9m6gXyLRjm502qZafYrwhEM9GP6oE,18337
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workbench/model_scripts/custom_models/uq_models/meta_uq.template,sha256=eawh0Fp3DhbdCXzWN6KloczT5ZS_ou4ayW65yUTTE4o,14109
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workbench/model_scripts/custom_models/uq_models/ngboost.template,sha256=9-O6P-SW50ul5Wl6es2DMWXSbrwOg7HWsdc8Qdln0MM,8278
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workbench/model_scripts/xgb_model/generated_model_script.py,sha256=vxM9dxRwrAZoDwAkj-a7LNNcBNd3KpHdNrublpAIVQo,22194
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workbench/model_scripts/xgb_model/xgb_model.template,sha256=HViJRsMWn393hP8VJRS45UQBzUVBhwR5sKc8Ern-9f4,17963
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workbench/repl/workbench_shell.py,sha256=
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workbench/repl/workbench_shell.py,sha256=Vhg4BQr2r4D4ymekrVtOFi0MaRvaH4V2UgcWRgvN_3U,22122
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workbench/resources/signature_verify_pub.pem,sha256=V3-u-3_z2PH-805ybkKvzDOBwAbvHxcKn0jLBImEtzM,272
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workbench/scripts/check_double_bond_stereo.py,sha256=p5hnL54Weq77ES0HCELq9JeoM-PyUGkvVSeWYF2dKyo,7776
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workbench/utils/bulk_utils.py,sha256=s1lYN2Uk536MNGetekLYL_VL0N34hUjk1FX9BAz3Qu0,1182
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workbench/utils/chem_utils.py,sha256=tLTAvLKTOiYSzbVQF0M8V5-ej36IVgr21CNB2vVJjYQ,56780
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