Index

_

__init__() (astartes.samplers.abstract_sampler.AbstractSampler method) (astartes.utils.aimsim_featurizer.Molecule method) (astartes.utils.exceptions.InvalidConfigurationError method) (astartes.utils.exceptions.InvalidModelTypeError method) (astartes.utils.exceptions.MoleculesNotInstalledError method) (astartes.utils.exceptions.SamplerNotImplementedError method) (astartes.utils.exceptions.UncastableInputError method) (astartes.utils.sampler_factory.SamplerFactory method) (astartes.utils.warnings.ConversionWarning method) (astartes.utils.warnings.ImperfectSplittingWarning method) (astartes.utils.warnings.NoMatchingScaffold method) (astartes.utils.warnings.NormalizationWarning method)

A

AbstractSampler (class in astartes.samplers.abstract_sampler) astartes module astartes.main module astartes.molecules module astartes.samplers module astartes.samplers.abstract_sampler module astartes.samplers.extrapolation module astartes.samplers.extrapolation.dbscan module astartes.samplers.extrapolation.kmeans module astartes.samplers.extrapolation.molecular_weight module astartes.samplers.extrapolation.optisim module astartes.samplers.extrapolation.scaffold module astartes.samplers.extrapolation.sphere_exclusion module astartes.samplers.extrapolation.target_property module

astartes.samplers.extrapolation.time_based module astartes.samplers.interpolation module astartes.samplers.interpolation.kennardstone module astartes.samplers.interpolation.random_split module astartes.samplers.interpolation.spxy module astartes.utils module astartes.utils.aimsim_featurizer module astartes.utils.array_type_helpers module astartes.utils.exceptions module astartes.utils.fast_kennard_stone module astartes.utils.sampler_factory module astartes.utils.user_utils module astartes.utils.warnings module

C

ConversionWarning

convert_to_array() (in module astartes.utils.array_type_helpers)

D

DBSCAN (class in astartes.samplers.extrapolation.dbscan) descriptor (astartes.utils.aimsim_featurizer.Molecule attribute)

display_results_as_table() (in module astartes.utils.user_utils) draw() (astartes.utils.aimsim_featurizer.Molecule method), [1]

F

fast_kennard_stone() (in module astartes.utils.fast_kennard_stone)

featurize_molecules() (in module astartes.utils.aimsim_featurizer)

G

generate_bemis_murcko_scaffold() (astartes.samplers.extrapolation.scaffold.Scaffold method) generate_regression_results_dict() (in module astartes.utils) (in module astartes.utils.user_utils) get_clusters() (astartes.samplers.abstract_sampler.AbstractSampler method) get_config() (astartes.samplers.abstract_sampler.AbstractSampler method) get_descriptor_val() (astartes.utils.aimsim_featurizer.Molecule method), [1]

get_dist() (astartes.samplers.extrapolation.optisim.OptiSim method) get_mol_property_val() (astartes.utils.aimsim_featurizer.Molecule method), [1] get_name() (astartes.utils.aimsim_featurizer.Molecule method), [1] get_sample_idxs() (astartes.samplers.abstract_sampler.AbstractSampler method) get_sampler() (astartes.utils.sampler_factory.SamplerFactory method) get_similarity_to() (astartes.utils.aimsim_featurizer.Molecule method), [1] get_sorted_cluster_counter() (astartes.samplers.abstract_sampler.AbstractSampler method)

I

ImperfectSplittingWarning InvalidConfigurationError

InvalidModelTypeError is_same() (astartes.utils.aimsim_featurizer.Molecule method) (astartes.utils.aimsim_featurizer.Molecule static method)

K

KennardStone (class in astartes.samplers.interpolation.kennardstone)

KMeans (class in astartes.samplers.extrapolation.kmeans)

M

match_fingerprint_from() (astartes.utils.aimsim_featurizer.Molecule method), [1] module astartes astartes.main astartes.molecules astartes.samplers astartes.samplers.abstract_sampler astartes.samplers.extrapolation astartes.samplers.extrapolation.dbscan astartes.samplers.extrapolation.kmeans astartes.samplers.extrapolation.molecular_weight astartes.samplers.extrapolation.optisim astartes.samplers.extrapolation.scaffold astartes.samplers.extrapolation.sphere_exclusion astartes.samplers.extrapolation.target_property astartes.samplers.extrapolation.time_based astartes.samplers.interpolation astartes.samplers.interpolation.kennardstone astartes.samplers.interpolation.random_split astartes.samplers.interpolation.spxy astartes.utils astartes.utils.aimsim_featurizer astartes.utils.array_type_helpers astartes.utils.exceptions astartes.utils.fast_kennard_stone astartes.utils.sampler_factory astartes.utils.user_utils astartes.utils.warnings test test.functional test.functional.test_astartes test.functional.test_molecules test.regression test.regression.test_regression test.unit test.unit.samplers test.unit.samplers.extrapolative test.unit.samplers.extrapolative.test_DBSCAN test.unit.samplers.extrapolative.test_kmeans test.unit.samplers.extrapolative.test_molecular_weight test.unit.samplers.extrapolative.test_optisim test.unit.samplers.extrapolative.test_Scaffold test.unit.samplers.extrapolative.test_sphere_exclusion test.unit.samplers.extrapolative.test_target_property test.unit.samplers.extrapolative.test_time_based test.unit.samplers.interpolative test.unit.samplers.interpolative.test_kennard_stone test.unit.samplers.interpolative.test_random test.unit.samplers.interpolative.test_spxy test.unit.utils test.unit.utils.test_convert_to_array test.unit.utils.test_sampler_factory test.unit.utils.test_utils

mol_graph (astartes.utils.aimsim_featurizer.Molecule attribute) mol_property_val (astartes.utils.aimsim_featurizer.Molecule attribute) mol_text (astartes.utils.aimsim_featurizer.Molecule attribute) MolecularWeight (class in astartes.samplers.extrapolation.molecular_weight) Molecule (class in astartes.utils.aimsim_featurizer) MoleculesNotInstalledError move_item() (astartes.samplers.extrapolation.optisim.OptiSim method)

N

NoMatchingScaffold

NormalizationWarning

O

OptiSim (class in astartes.samplers.extrapolation.optisim)

P

panda_handla() (in module astartes.utils.array_type_helpers)

R

Random (class in astartes.samplers.interpolation.random_split)

rchoose() (astartes.samplers.extrapolation.optisim.OptiSim method) return_helper() (in module astartes.utils.array_type_helpers)

S

SamplerFactory (class in astartes.utils.sampler_factory) SamplerNotImplementedError Scaffold (class in astartes.samplers.extrapolation.scaffold) scaffold_to_smiles() (astartes.samplers.extrapolation.scaffold.Scaffold method) set_descriptor() (astartes.utils.aimsim_featurizer.Molecule method) setUpClass() (test.functional.test_astartes.Test_astartes class method) (test.functional.test_molecules.Test_molecules class method) (test.regression.test_regression.Test_regression class method) (test.unit.samplers.extrapolative.test_DBSCAN.Test_DBSCAN class method) (test.unit.samplers.extrapolative.test_kmeans.Test_kmeans class method) (test.unit.samplers.extrapolative.test_molecular_weight.Test_MolecularWeight class method) (test.unit.samplers.extrapolative.test_optisim.Test_optisim class method) (test.unit.samplers.extrapolative.test_Scaffold.Test_scaffold class method) (test.unit.samplers.extrapolative.test_sphere_exclusion.Test_sphere_exclusion class method) (test.unit.samplers.extrapolative.test_target_property.Test_TargetProperty class method) (test.unit.samplers.extrapolative.test_time_based.Test_time_based class method) (test.unit.samplers.interpolative.test_kennard_stone.Test_kennard_stone class method) (test.unit.samplers.interpolative.test_random.Test_random class method) (test.unit.samplers.interpolative.test_spxy.Test_SPXY class method) (test.unit.utils.test_sampler_factory.Test_sampler_factory class method) (test.unit.utils.test_utils.Test_utils class method)

SphereExclusion (class in astartes.samplers.extrapolation.sphere_exclusion) SPXY (class in astartes.samplers.interpolation.spxy) str_to_mol() (astartes.samplers.extrapolation.scaffold.Scaffold method)

T

TargetProperty (class in astartes.samplers.extrapolation.target_property) test module test.functional module test.functional.test_astartes module test.functional.test_molecules module test.regression module test.regression.test_regression module test.unit module test.unit.samplers module test.unit.samplers.extrapolative module test.unit.samplers.extrapolative.test_DBSCAN module test.unit.samplers.extrapolative.test_kmeans module test.unit.samplers.extrapolative.test_molecular_weight module test.unit.samplers.extrapolative.test_optisim module test.unit.samplers.extrapolative.test_Scaffold module test.unit.samplers.extrapolative.test_sphere_exclusion module test.unit.samplers.extrapolative.test_target_property module test.unit.samplers.extrapolative.test_time_based module test.unit.samplers.interpolative module test.unit.samplers.interpolative.test_kennard_stone module test.unit.samplers.interpolative.test_random module test.unit.samplers.interpolative.test_spxy module test.unit.utils module test.unit.utils.test_convert_to_array module test.unit.utils.test_sampler_factory module test.unit.utils.test_utils module Test_astartes (class in test.functional.test_astartes) test_bad_type_cast() (test.unit.utils.test_convert_to_array.Test_convert_to_array method) test_close_mispelling_sampler() (test.functional.test_astartes.Test_astartes method) Test_convert_to_array (class in test.unit.utils.test_convert_to_array) test_convertable_input() (test.unit.utils.test_convert_to_array.Test_convert_to_array method) Test_DBSCAN (class in test.unit.samplers.extrapolative.test_DBSCAN) test_dbscan() (test.unit.samplers.extrapolative.test_DBSCAN.Test_DBSCAN method) test_dbscan_sampling() (test.unit.samplers.extrapolative.test_DBSCAN.Test_DBSCAN method) test_extrapolation_regression() (test.regression.test_regression.Test_regression method) test_extrapolative_shuffling() (test.functional.test_astartes.Test_astartes method) test_fingerprints() (test.functional.test_molecules.Test_molecules method) test_fprint_hopts() (test.functional.test_molecules.Test_molecules method) test_generate_regression_results_dict() (test.unit.utils.test_utils.Test_utils method) test_include_chirality() (test.unit.samplers.extrapolative.test_Scaffold.Test_scaffold method) test_inconsistent_input_lengths() (test.functional.test_astartes.Test_astartes method) test_incorrect_input() (test.unit.samplers.extrapolative.test_molecular_weight.Test_MolecularWeight method) (test.unit.samplers.extrapolative.test_Scaffold.Test_scaffold method) (test.unit.samplers.extrapolative.test_time_based.Test_time_based method) test_insufficient_dataset_test() (test.functional.test_astartes.Test_astartes method) test_insufficient_dataset_train() (test.functional.test_astartes.Test_astartes method)

test_insufficient_dataset_val() (test.functional.test_astartes.Test_astartes method) test_interpolation_regression() (test.regression.test_regression.Test_regression method) Test_kennard_stone (class in test.unit.samplers.interpolative.test_kennard_stone) test_kennard_stone() (test.unit.samplers.interpolative.test_kennard_stone.Test_kennard_stone method) test_kennard_stone_sample() (test.unit.samplers.interpolative.test_kennard_stone.Test_kennard_stone method) test_kennard_stone_sample_no_warning() (test.unit.samplers.interpolative.test_kennard_stone.Test_kennard_stone method) Test_kmeans (class in test.unit.samplers.extrapolative.test_kmeans) test_kmeans() (test.unit.samplers.extrapolative.test_kmeans.Test_kmeans method) test_kmeans_regression_sklearn_v12() (test.regression.test_regression.Test_regression method) test_kmeans_regression_sklearn_v13() (test.regression.test_regression.Test_regression method) test_kmeans_sampling_v12() (test.unit.samplers.extrapolative.test_kmeans.Test_kmeans method) test_kmeans_sampling_v13() (test.unit.samplers.extrapolative.test_kmeans.Test_kmeans method) test_maximum_call() (test.functional.test_molecules.Test_molecules method) test_mising_labels() (test.unit.samplers.extrapolative.test_time_based.Test_time_based method) test_missing_y() (test.unit.samplers.interpolative.test_spxy.Test_SPXY method) test_mol_from_inchi() (test.unit.samplers.extrapolative.test_molecular_weight.Test_MolecularWeight method) (test.unit.samplers.extrapolative.test_Scaffold.Test_scaffold method) test_molecular_weight() (test.unit.samplers.extrapolative.test_molecular_weight.Test_MolecularWeight method) test_molecular_weight_sampling() (test.unit.samplers.extrapolative.test_molecular_weight.Test_MolecularWeight method) Test_MolecularWeight (class in test.unit.samplers.extrapolative.test_molecular_weight) Test_molecules (class in test.functional.test_molecules) test_molecules() (test.functional.test_molecules.Test_molecules method) test_molecules_with_rdkit() (test.functional.test_molecules.Test_molecules method) test_molecules_with_troublesome_smiles() (test.functional.test_molecules.Test_molecules method) test_no_scaffold_found_warning() (test.unit.samplers.extrapolative.test_Scaffold.Test_scaffold method) test_not_implemented_sampler() (test.functional.test_astartes.Test_astartes method) Test_optisim (class in test.unit.samplers.extrapolative.test_optisim) test_optisim() (test.unit.samplers.extrapolative.test_optisim.Test_optisim method) test_optisim_sampling() (test.unit.samplers.extrapolative.test_optisim.Test_optisim method) test_panda_handla() (test.unit.utils.test_convert_to_array.Test_convert_to_array method) Test_random (class in test.unit.samplers.interpolative.test_random) test_random() (test.unit.samplers.interpolative.test_random.Test_random method) test_random_sample() (test.unit.samplers.interpolative.test_random.Test_random method) test_random_sample_no_warning() (test.unit.samplers.interpolative.test_random.Test_random method) Test_regression (class in test.regression.test_regression) test_remove_atom_map() (test.unit.samplers.extrapolative.test_Scaffold.Test_scaffold method) test_return_indices() (test.functional.test_astartes.Test_astartes method) test_return_indices_with_validation() (test.functional.test_astartes.Test_astartes method) Test_sampler_factory (class in test.unit.utils.test_sampler_factory) test_sampler_hopts() (test.functional.test_molecules.Test_molecules method) Test_scaffold (class in test.unit.samplers.extrapolative.test_Scaffold) test_scaffold() (test.unit.samplers.extrapolative.test_Scaffold.Test_scaffold method) test_scaffold_sampling() (test.unit.samplers.extrapolative.test_Scaffold.Test_scaffold method) Test_sphere_exclusion (class in test.unit.samplers.extrapolative.test_sphere_exclusion) test_sphereexclusion() (test.unit.samplers.extrapolative.test_sphere_exclusion.Test_sphere_exclusion method) test_sphereexclusion_sampling() (test.unit.samplers.extrapolative.test_sphere_exclusion.Test_sphere_exclusion method) test_split_validation() (test.functional.test_astartes.Test_astartes method) Test_SPXY (class in test.unit.samplers.interpolative.test_spxy) test_spxy() (test.unit.samplers.interpolative.test_spxy.Test_SPXY method) test_spxy_sampling() (test.unit.samplers.interpolative.test_spxy.Test_SPXY method) test_target_property() (test.unit.samplers.extrapolative.test_target_property.Test_TargetProperty method) test_target_property_sampling_ascending() (test.unit.samplers.extrapolative.test_target_property.Test_TargetProperty method) test_target_property_sampling_descending() (test.unit.samplers.extrapolative.test_target_property.Test_TargetProperty method) Test_TargetProperty (class in test.unit.samplers.extrapolative.test_target_property) Test_time_based (class in test.unit.samplers.extrapolative.test_time_based) test_time_based_date() (test.unit.samplers.extrapolative.test_time_based.Test_time_based method) test_time_based_datetime() (test.unit.samplers.extrapolative.test_time_based.Test_time_based method) test_time_based_sampling() (test.unit.samplers.extrapolative.test_time_based.Test_time_based method) test_timebased_regression() (test.regression.test_regression.Test_regression method) test_train_test_split() (test.functional.test_astartes.Test_astartes method) (test.unit.utils.test_sampler_factory.Test_sampler_factory method) test_train_val_test_split() (test.functional.test_astartes.Test_astartes method) test_train_val_test_split_extrpolation_shuffling() (test.functional.test_astartes.Test_astartes method) test_unconvertable_input() (test.unit.utils.test_convert_to_array.Test_convert_to_array method) Test_utils (class in test.unit.utils.test_utils) test_validation_split_molecules() (test.functional.test_molecules.Test_molecules method) TimeBased (class in astartes.samplers.extrapolation.time_based) train_test_split() (in module astartes.main) train_test_split_molecules() (in module astartes.molecules) train_val_test_split() (in module astartes.main) train_val_test_split_molecules() (in module astartes.molecules)

U

UncastableInputError