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
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Uploaded: 2024-10-15 08:08:36 +0000

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METADATA

Metadata-Version: 2.1
Name: molflux
Version: 0.8.0
Summary: A foundational package for molecular predictive modelling
Author: Exscientia
Maintainer: Exscientia
Project-Url: documentation, https://exscientia.github.io/molflux/
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
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License-File: LICENSE
[Description omitted; length: 2100 characters]

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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