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0.3.0 molflux-0.3.0-py3-none-any.whl

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Project: molflux
Version: 0.3.0
Filename: molflux-0.3.0-py3-none-any.whl
Download: [link]
Size: 400655
MD5: 2a4c56bc308e1520fa3786a24ee106ed
SHA256: 54f9aecfa8d662e4c3b8ddf802914b33926dc02e65b721b570cef6b2642b0471
Uploaded: 2024-02-13 09:42:13 +0000

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METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: molflux
Version: 0.3.0
Summary: A foundational package for molecular predictive modelling
Author: Exscientia
Maintainer: Exscientia
Project-Url: documentation, https://github.com/exscientia/molflux/issues
Project-Url: repository, https://github.com/exscientia/molflux.git
Project-Url: issue-tracker, https://github.com/exscientia/molflux/issues
Project-Url: changelog, https://github.com/exscientia/molflux/src/main/CHANGELOG.md
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Typing :: Typed
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Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 2045 characters]

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molflux/splits/utils.py sha256=wX_V-dcDaFRy1uAESGXTD3fRYNrwfPbutZhrje1pNsw 1554
molflux/splits/strategies/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
molflux/splits/strategies/core/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
molflux/splits/strategies/core/_ordered_split_utils.py sha256=D-DoV9luCjccFOw90kFJv2UNdlj66afPeSkAwdXMBWE 14579
molflux/splits/strategies/core/group_k_fold.py sha256=f_lSHPsv9eEHlpS-R-IyiY9Z2zKvrm3WQlipkw5kquY 1769
molflux/splits/strategies/core/group_shuffle_split.py sha256=289GdyL9e3CZqM-5CDpBn1urrtEBkFmreDHrWqt-ruE 3469
molflux/splits/strategies/core/k_fold.py sha256=3lIOQCzJ-oIqaJopRi_j65qEVJgHR5ugzql33qoFZ4g 2572
molflux/splits/strategies/core/leave_one_group_out.py sha256=Ubol1TMf-ZL2aQnGRKtCmXvsUlksfxVIshvV7sJG9jI 2067
molflux/splits/strategies/core/leave_p_groups_out.py sha256=NKtOwOC08bGDbMLUdoU1ewPJ8j6MUwxWxr7bh97JCKE 2430
molflux/splits/strategies/core/linear_split.py sha256=R0kehY6eXGasP4wvbjXh7gOBDk6X63AzwHozyrdOugo 2173
molflux/splits/strategies/core/ordered_split.py sha256=hn0DWN8J-T1RP_BtojL8BWljhFHfdXrIxywR01GhJl4 9866
molflux/splits/strategies/core/shuffle_split.py sha256=i7bhAX73HUF6EQv8ioeMP0pdtkooR0g9FEyHYUeUFh0 2569
molflux/splits/strategies/core/stratified_k_fold.py sha256=FBN06-MYZykZLHGkkPb0Fbmp_meGu5pGomotmWc76Pk 2459
molflux/splits/strategies/core/stratified_ordered_split.py sha256=L61ZJLnz4ou5-MuYWK5Yrp451Xl7yvqBW-Z3szk4oOI 12907
molflux/splits/strategies/core/stratified_shuffle_split.py sha256=hMz0A6l-tgy8hh8Y19S5z0Qh2pLZO8UkCtrvQ5CcnwU 8416
molflux/splits/strategies/core/time_series_split.py sha256=hwqcBxMh2tQBVxn56P1Ljm35hwEqeqwHFvnxSsteT34 2653
molflux/splits/strategies/openeye/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
molflux/splits/strategies/openeye/scaffold.py sha256=wTA0l1WgA-LgZicmFbLvEbuA2YRM0JdYiLe6A9mZvXs 6092
molflux/splits/strategies/rdkit/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
molflux/splits/strategies/rdkit/scaffold.py sha256=82oYWUF2DAXb_b8vXSJ28Nioro8LMFwjxUeEpf3PRkE 5846
molflux/splits/strategies/rdkit/tanimoto.py sha256=jM94F53UdnNFqxgEnR_Rv5Xs_l_KuSxRIkniR_Jvyxw 6542
molflux-0.3.0.dist-info/LICENSE sha256=uKvrfxaH03sy4hCdq6xCrYizr4UkwPcvr7u-7f6qfB8 1067
molflux-0.3.0.dist-info/METADATA sha256=hjHbZq25s4EZf3TyYVtGKAIbYMsSLT0470IIlQAbFCA 6335
molflux-0.3.0.dist-info/WHEEL sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM 92
molflux-0.3.0.dist-info/entry_points.txt sha256=rYcGXkismW5oxzDaPEeBfr5p5pPHWaLQlU-GEgwSWD8 11687
molflux-0.3.0.dist-info/top_level.txt sha256=Zg97J2xcDLJUpZPxKYPRdNmyLgfNqg9Um-oOlydM82w 8
molflux-0.3.0.dist-info/RECORD — —

top_level.txt

molflux

entry_points.txt

[fsspec.specs]
s3 = molflux.datasets.filesystems.S3FileSystem
[molflux.datasets.plugins.core]
ani1x = molflux.datasets.builders.ani1x.ani1x
ani2x = molflux.datasets.builders.ani2x.ani2x
esol = molflux.datasets.builders.esol.esol
gdb9 = molflux.datasets.builders.gdb9.gdb9
pcqm4m_v2 = molflux.datasets.builders.pcqm4m_v2.pcqm4m_v2
spice = molflux.datasets.builders.spice.spice
[molflux.features.plugins.core]
character_count = molflux.features.representations.core.generic.character_count:CharacterCount
exploded = molflux.features.representations.core.generic.exploded:Exploded
[molflux.features.plugins.openeye]
aromatic_ring_count = molflux.features.representations.openeye.descriptors.aromatic_ring_count:AromaticRingCount
canonical_oemol = molflux.features.representations.openeye.canonical.oemol:CanonicalOemol
canonical_smiles = molflux.features.representations.openeye.canonical.smiles:CanonicalSmiles
circular = molflux.features.representations.openeye.fingerprints.circular:Circular
hermite = molflux.features.representations.openeye.shape.hermite:Hermite
lingo = molflux.features.representations.openeye.fingerprints.lingo:Lingo
maccs = molflux.features.representations.openeye.fingerprints.maccs:MACCS
molecular_weight = molflux.features.representations.openeye.descriptors.molecular_weight:MolecularWeight
net_charge = molflux.features.representations.openeye.descriptors.net_charge:NetCharge
num_acceptors = molflux.features.representations.openeye.descriptors.num_acceptors:NumAcceptors
num_donors = molflux.features.representations.openeye.descriptors.num_donors:NumDonors
path = molflux.features.representations.openeye.fingerprints.path:Path
rotatable_bonds = molflux.features.representations.openeye.descriptors.rotatable_bonds:RotatableBonds
sd_feature = molflux.features.representations.openeye.sd.sd_feature:SDFeature
tpsa = molflux.features.representations.openeye.descriptors.tpsa:TPSA
tree = molflux.features.representations.openeye.fingerprints.tree:Tree
x_log_p = molflux.features.representations.openeye.descriptors.x_log_p:XLogP
[molflux.features.plugins.rdkit]
atom_pair = molflux.features.representations.rdkit.fingerprints.atom_pair:AtomPair
atom_pair_unfolded = molflux.features.representations.rdkit.fingerprints.atom_pair_unfolded:AtomPairUnfolded
avalon = molflux.features.representations.rdkit.fingerprints.avalon:Avalon
drfp = molflux.features.representations.rdkit.reaction.drfp:DRFP
layered = molflux.features.representations.rdkit.fingerprints.layered:Layered
maccs_rdkit = molflux.features.representations.rdkit.fingerprints.maccs:MACCSRdkit
mhfp = molflux.features.representations.rdkit.fingerprints.mhfp:MHFP
mhfp_unfolded = molflux.features.representations.rdkit.fingerprints.mhfp_unfolded:MHFPUnfolded
morgan = molflux.features.representations.rdkit.fingerprints.morgan:Morgan
morgan_unfolded = molflux.features.representations.rdkit.fingerprints.morgan_unfolded:MorganUnfolded
pattern = molflux.features.representations.rdkit.fingerprints.pattern:Pattern
rdkit_descriptors_2d = molflux.features.representations.rdkit.descriptors.rdkit_descriptors_2d:RdkitDescriptors_2d
topological = molflux.features.representations.rdkit.fingerprints.topological:Topological
topological_torsion = molflux.features.representations.rdkit.fingerprints.topological_torsion:TopologicalTorsion
topological_torsion_unfolded = molflux.features.representations.rdkit.fingerprints.topological_torsion_unfolded:TopologicalTorsionUnfolded
toxicophores = molflux.features.representations.rdkit.fingerprints.toxicophores:Toxicophores
[molflux.metrics.plugins.classification]
accuracy = molflux.metrics.classification.accuracy:Accuracy
average_precision = molflux.metrics.classification.average_precision:AveragePrecision
balanced_accuracy = molflux.metrics.classification.balanced_accuracy:BalancedAccuracy
diversity_roc = molflux.metrics.classification.diversity_roc:DiversityRoc
f1_score = molflux.metrics.classification.f1_score:F1Score
matthews_corrcoef = molflux.metrics.classification.matthews_corrcoef:MatthewsCorrcoef
precision = molflux.metrics.classification.precision:Precision
recall = molflux.metrics.classification.recall:Recall
roc_auc = molflux.metrics.classification.roc_auc:RocAuc
top_k_accuracy = molflux.metrics.classification.top_k_accuracy:TopKAccuracy
top_k_accuracy_roc = molflux.metrics.classification.top_k_accuracy_roc:TopKAccuracyRoc
validity_roc = molflux.metrics.classification.validity_roc:ValidityRoc
[molflux.metrics.plugins.regression]
explained_variance = molflux.metrics.regression.explained_variance:ExplainedVariance
max_error = molflux.metrics.regression.max_error:MaxError
mean_absolute_error = molflux.metrics.regression.mean_absolute_error:MeanAbsoluteError
mean_squared_error = molflux.metrics.regression.mean_squared_error:MeanSquaredError
median_absolute_error = molflux.metrics.regression.median_absolute_error:MedianAbsoluteError
pearson = molflux.metrics.regression.pearson:Pearson
proportion_within_fold = molflux.metrics.regression.proportion_within_fold:ProportionWithinFold
r2 = molflux.metrics.regression.r2:R2
root_mean_squared_error = molflux.metrics.regression.root_mean_squared_error:RootMeanSquaredError
spearman = molflux.metrics.regression.spearman:Spearman
[molflux.metrics.plugins.uncertainty]
coefficient_of_variation = molflux.metrics.uncertainty.coefficient_of_variation:CoefficientOfVariation
expected_calibration_error = molflux.metrics.uncertainty.expected_calibration_error:ExpectedCalibrationError
gaussian_nll = molflux.metrics.uncertainty.gaussian_nll:GaussianNLL
prediction_interval_coverage = molflux.metrics.uncertainty.prediction_interval_coverage:PredictionIntervalCoverage
prediction_interval_width = molflux.metrics.uncertainty.prediction_interval_width:PredictionIntervalWidth
uncertainty_based_rejection = molflux.metrics.uncertainty.uncertainty_based_rejection:UncertaintyBasedRejection
[molflux.modelzoo.plugins.catboost]
cat_boost_classifier = molflux.modelzoo.models.catboost.catboost_classifier:CatBoostClassifier
cat_boost_regressor = molflux.modelzoo.models.catboost.catboost_regressor:CatBoostRegressor
[molflux.modelzoo.plugins.core]
average_regressor = molflux.modelzoo.models.core.average_regressor:AverageRegressor
[molflux.modelzoo.plugins.ensemble]
ensemble_classifier = molflux.modelzoo.models.ensemble.ensemble_classifier:EnsembleClassifier
ensemble_regressor = molflux.modelzoo.models.ensemble.ensemble_regressor:EnsembleRegressor
[molflux.modelzoo.plugins.fortuna]
fortuna_mlp_regressor = molflux.modelzoo.models.fortuna.fortuna_mlp_regressor:FortunaMLPRegressor
[molflux.modelzoo.plugins.lightning]
lightning_mlp_regressor = molflux.modelzoo.models.lightning.mlp_regressor.mlp_model:LightningMLPRegressor
[molflux.modelzoo.plugins.mapie]
mapie_regressor = molflux.modelzoo.models.mapie.mapie_regressor:MapieRegressor
[molflux.modelzoo.plugins.pyod]
abod_detector = molflux.modelzoo.models.pyod.abod_detector:ABODDetector
cblof_detector = molflux.modelzoo.models.pyod.cblof_detector:CBLOFDetector
hbos_detector = molflux.modelzoo.models.pyod.hbos_detector:HBOSDetector
isolation_forest_detector = molflux.modelzoo.models.pyod.isolation_forest_detector:IsolationForestDetector
knn_detector = molflux.modelzoo.models.pyod.knn_detector:KNNDetector
mcd_detector = molflux.modelzoo.models.pyod.mcd_detector:MCDDetector
ocsvm_detector = molflux.modelzoo.models.pyod.ocsvm_detector:OCSVMDetector
pca_detector = molflux.modelzoo.models.pyod.pca_detector:PCADetector
[molflux.modelzoo.plugins.pystan]
sparse_linear_regressor = molflux.modelzoo.models.pystan.sparse_linear_regressor:SparseLinearRegressor
[molflux.modelzoo.plugins.sklearn]
bernoulli_nb_classifier = molflux.modelzoo.models.sklearn.bernoulli_nb_classifier:BernoulliNBClassifier
corrected_nb_classifier = molflux.modelzoo.models.sklearn.corrected_nb_classifier:CorrectedNBClassifier
coverage_nb_classifier = molflux.modelzoo.models.sklearn.coverage_nb_classifier:CoverageNBClassifier
dummy_classifier = molflux.modelzoo.models.sklearn.dummy_classifier:DummyClassifier
extra_trees_classifier = molflux.modelzoo.models.sklearn.extra_trees_classifier:ExtraTreesClassifier
extra_trees_regressor = molflux.modelzoo.models.sklearn.extra_trees_regressor:ExtraTreesRegressor
gradient_boosting_classifier = molflux.modelzoo.models.sklearn.gradient_boosting_classifier:GradientBoostingClassifier
gradient_boosting_regressor = molflux.modelzoo.models.sklearn.gradient_boosting_regressor:GradientBoostingRegressor
kernel_ridge_regressor = molflux.modelzoo.models.sklearn.kernel_ridge_regressor:KernelRidgeRegressor
knn_classifier = molflux.modelzoo.models.sklearn.knn_classifier:KNNClassifier
knn_regressor = molflux.modelzoo.models.sklearn.knn_regressor:KNNRegressor
linear_discriminant_analysis_classifier = molflux.modelzoo.models.sklearn.linear_discriminant_analysis_classifier:LinearDiscriminantAnalysisClassifier
linear_regressor = molflux.modelzoo.models.sklearn.linear_regressor:LinearRegressor
logistic_regressor = molflux.modelzoo.models.sklearn.logistic_regressor:LogisticRegressor
mlp_classifier = molflux.modelzoo.models.sklearn.mlp_classifier:MLPClassifier
mlp_regressor = molflux.modelzoo.models.sklearn.mlp_regressor:MLPRegressor
pipeline_pilot_nb_classifier = molflux.modelzoo.models.sklearn.pipeline_pilot_nb_classifier:PipelinePilotNBClassifier
pls_regressor = molflux.modelzoo.models.sklearn.pls_regressor:PLSRegressor
random_forest_classifier = molflux.modelzoo.models.sklearn.random_forest_classifier:RandomForestClassifier
random_forest_regressor = molflux.modelzoo.models.sklearn.random_forest_regressor:RandomForestRegressor
ridge_regressor = molflux.modelzoo.models.sklearn.ridge_regressor:RidgeRegressor
sklearn_pipeline_classifier = molflux.modelzoo.models.sklearn.sklearn_pipeline.sklearn_pipeline_classifier:SklearnPipelineClassifier
sklearn_pipeline_regressor = molflux.modelzoo.models.sklearn.sklearn_pipeline.sklearn_pipeline_regressor:SklearnPipelineRegressor
support_vector_classifier = molflux.modelzoo.models.sklearn.support_vector_classifier:SupportVectorClassifier
support_vector_regressor = molflux.modelzoo.models.sklearn.support_vector_regressor:SupportVectorRegressor
[molflux.modelzoo.plugins.xgboost]
xg_boost_classifier = molflux.modelzoo.models.xgboost.xgboost_classifier:XGBoostClassifier
xg_boost_regressor = molflux.modelzoo.models.xgboost.xgboost_regressor:XGBoostRegressor
[molflux.splits.plugins.core]
group_k_fold = molflux.splits.strategies.core.group_k_fold:GroupKFold
group_shuffle_split = molflux.splits.strategies.core.group_shuffle_split:GroupShuffleSplit
k_fold = molflux.splits.strategies.core.k_fold:KFold
leave_one_group_out = molflux.splits.strategies.core.leave_one_group_out:LeaveOneGroupOut
leave_p_groups_out = molflux.splits.strategies.core.leave_p_groups_out:LeavePGroupsOut
linear_split = molflux.splits.strategies.core.linear_split:LinearSplit
ordered_split = molflux.splits.strategies.core.ordered_split:OrderedSplit
shuffle_split = molflux.splits.strategies.core.shuffle_split:ShuffleSplit
stratified_k_fold = molflux.splits.strategies.core.stratified_k_fold:StratifiedKFold
stratified_ordered_split = molflux.splits.strategies.core.stratified_ordered_split:StratifiedOrderedSplit
stratified_shuffle_split = molflux.splits.strategies.core.stratified_shuffle_split:StratifiedShuffleSplit
time_series_split = molflux.splits.strategies.core.time_series_split:TimeSeriesSplit
[molflux.splits.plugins.openeye]
scaffold = molflux.splits.strategies.openeye.scaffold:Scaffold
[molflux.splits.plugins.rdkit]
scaffold_rdkit = molflux.splits.strategies.rdkit.scaffold:Scaffold
tanimoto_rdkit = molflux.splits.strategies.rdkit.tanimoto:Tanimoto