molflux
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0.8.0 | molflux-0.8.0-py3-none-any.whl |
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Project: | molflux |
Version: | 0.8.0 |
Filename: | molflux-0.8.0-py3-none-any.whl |
Download: | [link] |
Size: | 429799 |
MD5: | 579f87a0ae45cbab3581b05d00e46877 |
SHA256: | ef23a40ec6edac79f2f59a1b162059bb4f3dd6420438201eadd8b9c547668a56 |
Uploaded: | 2024-10-15 08:08:36 +0000 |
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METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt
METADATA
WHEEL
Wheel-Version: | 1.0 |
Generator: | setuptools (75.1.0) |
Root-Is-Purelib: | true |
Tag: | py3-none-any |
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molflux/splits/catalogue.py | sha256=z_aGocJbruxGp62cgqrmGAy-l1JZfYaUgr1YK105-_s | 4216 |
molflux/splits/config.py | sha256=Ec2PPLMlhwtG9qMDtyD_1vrPXRb1Lq0xxypRWIlmiTo | 133 |
molflux/splits/errors.py | sha256=n-Et7JqqReiZamA0GL3Qm41nidAyVS5UH_xZfULlJMg | 618 |
molflux/splits/info.py | sha256=4A5IOWJsAoy_ZMwnQMCqgnZ_gStkoDbmPcqn7zg_OJ8 | 968 |
molflux/splits/load.py | sha256=u_BwU9y4zNlBbvshS9B2WSsMSw77_Yb0L1onzka6pjM | 2496 |
molflux/splits/naming.py | sha256=Ht9YDury227_LFyhX87qRefUwQDxDp0cwBbJRjCQFXs | 363 |
molflux/splits/parsers.py | sha256=5q9YIGizmSHaykOuSqQ_FGIDnsmK4WQ3hy4-Ub_HPcg | 1485 |
molflux/splits/presets.py | sha256=NMkuvQ58mLvDZIbXuPzH899dyDt6i2hjswDHrcd9hyk | 2420 |
molflux/splits/strategy.py | sha256=xKMjpVOzujA98P3G5vmWi_x0v12TXeCr_eWsKQKYvVg | 1800 |
molflux/splits/typing.py | sha256=ZAdAqSaJ4r2yt2n8w9S5twKDRwzj0E4H43kA0GrH9lE | 248 |
molflux/splits/utils.py | sha256=NWtKqIyAKLZMop8_nzSo_XgmkCRacc0Br3mi3ZeSE1A | 1556 |
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=a6myCz_k2blK-RTyqC_dLs27XqGD9xtqxWRdefOg8q8 | 14562 |
molflux/splits/strategies/core/group_k_fold.py | sha256=TZewyAB4RgOG7Crlp9IivllkMBzPtta3aqDZU2EgWmM | 1780 |
molflux/splits/strategies/core/group_shuffle_split.py | sha256=3hcfgjExOxGnxLy6jtPc6F8ZaCdoEr4nAA9NlkA6VDM | 3477 |
molflux/splits/strategies/core/k_fold.py | sha256=sR-cysDf_00OSvSx3D15Cz7D_WeLKGAcUzw9OYSWauM | 2580 |
molflux/splits/strategies/core/leave_one_group_out.py | sha256=PPfQxjZNQlMFBSD8QErAZQmwlR_XvevyLA4hzRzDlDY | 2078 |
molflux/splits/strategies/core/leave_p_groups_out.py | sha256=DO-mb7W8UfUzAUF6-wExvpV87enJWYKqo-gE5g_tirY | 2438 |
molflux/splits/strategies/core/linear_split.py | sha256=u518GXcWmD4U8dLfXwSaPXjqsOGcIOa1YSV9e531DBk | 2184 |
molflux/splits/strategies/core/linear_split_with_rotation.py | sha256=RNoeKO3pXHXHGejLrGiac0BYtWZRLs7BP9qlgJYLwWs | 2642 |
molflux/splits/strategies/core/ordered_split.py | sha256=NMUVpjJImC7Q5xGOE-VAqdxmR8OLzug4un_2yQIeImE | 9810 |
molflux/splits/strategies/core/shuffle_split.py | sha256=MeAG_OvniafWzviY6LzswrNzoNbm2ZpSKJEYnGZ2CH4 | 2577 |
molflux/splits/strategies/core/stratified_k_fold.py | sha256=tLWb8ybr4t6pBkY2HbapyPeR_bCYKSTezO_8nLYPLhs | 2467 |
molflux/splits/strategies/core/stratified_ordered_split.py | sha256=A7tCUx1LyadLrYjWafjP-5hxsXVyW_AeBUn480ChsI8 | 12848 |
molflux/splits/strategies/core/stratified_shuffle_split.py | sha256=5gnDI0ErRT-WuPesFO8QkCni1lZdPH-VOVa4zDoU9vY | 8418 |
molflux/splits/strategies/core/time_series_split.py | sha256=zNL9fJjDwWHUE8Wi5c8-gX8ettvWoehJAOwozdvLQ8I | 2655 |
molflux/splits/strategies/openeye/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
molflux/splits/strategies/openeye/scaffold.py | sha256=X_77mtctLG920dsk_Diuc0B0bjGE-jOrqX6Z-ByMm9w | 6097 |
molflux/splits/strategies/rdkit/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
molflux/splits/strategies/rdkit/scaffold.py | sha256=wTFew6-3VW8s3fok3vLhrNLmYQuPdUEV7-PCBFcdGLE | 5851 |
molflux/splits/strategies/rdkit/tanimoto.py | sha256=b4UAwMh7clSyg0vt1gwcSAOgRMVkdk0Is9lFnn_xtdg | 6540 |
molflux-0.8.0.dist-info/LICENSE | sha256=uKvrfxaH03sy4hCdq6xCrYizr4UkwPcvr7u-7f6qfB8 | 1067 |
molflux-0.8.0.dist-info/METADATA | sha256=YiGGVAEXm3s0Uos4ZQPgU29404Zc42wOYqlzdnRGPxk | 6491 |
molflux-0.8.0.dist-info/WHEEL | sha256=GV9aMThwP_4oNCtvEC2ec3qUYutgWeAzklro_0m4WJQ | 91 |
molflux-0.8.0.dist-info/entry_points.txt | sha256=1ZxFLfbrEDr02LI34olmQujEsnSxKTcW4K2qxAK13tQ | 12444 |
molflux-0.8.0.dist-info/top_level.txt | sha256=Zg97J2xcDLJUpZPxKYPRdNmyLgfNqg9Um-oOlydM82w | 8 |
molflux-0.8.0.dist-info/RECORD | — | — |
top_level.txt
molflux
entry_points.txt
s3 = molflux.datasets.filesystems.S3FileSystem
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
tdc_admet_benchmarks = molflux.datasets.builders.tdc.tdc_admet
character_count = molflux.features.representations.core.generic.character_count:CharacterCount
exploded = molflux.features.representations.core.generic.exploded:Exploded
sum = molflux.features.representations.core.generic.sum:Sum
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
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
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
map_light = molflux.features.representations.rdkit.fingerprints.map_light:MapLight
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
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
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
out_of_sample_r2 = molflux.metrics.regression.out_of_sample_r2:OutOfSampleR2
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
calibration_gap = molflux.metrics.uncertainty.calibration_gap:CalibrationGap
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
cat_boost_classifier = molflux.modelzoo.models.catboost.catboost_classifier:CatBoostClassifier
cat_boost_regressor = molflux.modelzoo.models.catboost.catboost_regressor:CatBoostRegressor
average_features_regressor = molflux.modelzoo.models.core.average_features_regressor:AverageFeaturesRegressor
average_regressor = molflux.modelzoo.models.core.average_regressor:AverageRegressor
ensemble_classifier = molflux.modelzoo.models.ensemble.ensemble_classifier:EnsembleClassifier
ensemble_regressor = molflux.modelzoo.models.ensemble.ensemble_regressor:EnsembleRegressor
fortuna_mlp_regressor = molflux.modelzoo.models.fortuna.fortuna_mlp_regressor:FortunaMLPRegressor
lightning_mlp_regressor = molflux.modelzoo.models.lightning.mlp_regressor.mlp_model:LightningMLPRegressor
lightning_gp_regressor = molflux.modelzoo.models.lightning_gp.gp_model:LightningGPRegressor
mapie_regressor = molflux.modelzoo.models.mapie.mapie_regressor:MapieRegressor
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
ordinal_classifier = molflux.modelzoo.models.pystan.ordinal_classifier:OrdinalClassifier
sparse_linear_regressor = molflux.modelzoo.models.pystan.sparse_linear_regressor:SparseLinearRegressor
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
xg_boost_classifier = molflux.modelzoo.models.xgboost.xgboost_classifier:XGBoostClassifier
xg_boost_regressor = molflux.modelzoo.models.xgboost.xgboost_regressor:XGBoostRegressor
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
linear_split_with_rotation = molflux.splits.strategies.core.linear_split_with_rotation:LinearSplitWithRotation
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
scaffold = molflux.splits.strategies.openeye.scaffold:Scaffold
scaffold_rdkit = molflux.splits.strategies.rdkit.scaffold:Scaffold
tanimoto_rdkit = molflux.splits.strategies.rdkit.tanimoto:Tanimoto