Index

_

__init__() (deepretro.data.loader.ReactionDataLoader method) (deepretro.featurizers.ReactionStepFeaturizer method) (deepretro.models.hallucination_classifier.HallucinationClassifier method) (deepretro.utils.cache.CacheManager method)

A

are_molecules_same() (in module deepretro.utils.utils_molecule)

C

CacheEntry (class in deepretro.utils.cache) CacheManager (class in deepretro.utils.cache) CacheStats (class in deepretro.utils.cache) calc_chemical_formula() (in module deepretro.utils.utils_molecule) calc_mol_wt() (in module deepretro.utils.utils_molecule) calculate_hallucination_score() (in module deepretro.algorithms.hallucination_checker) check_carbenes() (in module deepretro.algorithms.stability_checker) check_carbocations() (in module deepretro.algorithms.stability_checker)

check_fused_cyclopentane() (in module deepretro.algorithms.stability_checker) check_molecule_stability() (in module deepretro.algorithms.stability_checker) check_ring_substituent_positions() (in module deepretro.algorithms.hallucination_checker) clear() (deepretro.utils.cache.CacheManager method) close() (deepretro.utils.cache.CacheManager method) compute_fingerprint() (in module deepretro.utils.utils_molecule) configure_logging() (in module deepretro.logging) create_dataset() (deepretro.data.loader.ReactionDataLoader method)

D

deepretro module deepretro.algorithms.hallucination_checker module deepretro.algorithms.stability_checker module deepretro.data.loader module deepretro.featurizers module deepretro.models.hallucination_classifier module

deepretro.utils module deepretro.utils.domain_features module deepretro.utils.metrics module deepretro.utils.utils_molecule module delete_key() (deepretro.utils.cache.CacheManager method) detect_eight_member_rings() (in module deepretro.utils.utils_molecule) detect_seven_member_rings() (in module deepretro.utils.utils_molecule) determine_ring_position() (in module deepretro.algorithms.hallucination_checker)

E

estimate_size_bytes() (deepretro.utils.cache.CacheManager method) evaluate() (deepretro.models.hallucination_classifier.HallucinationClassifier method) evict_tag() (deepretro.utils.cache.CacheManager method)

expires_at (deepretro.utils.cache.CacheEntry attribute) extract_domain_features_single() (in module deepretro.utils) (in module deepretro.utils.domain_features)

F

feature_dim (deepretro.featurizers.ReactionStepFeaturizer property) find_optimal_threshold() (in module deepretro.utils) (in module deepretro.utils.metrics)

fit() (deepretro.models.hallucination_classifier.HallucinationClassifier method)

G

get() (deepretro.utils.cache.CacheManager method) get_connected_atoms() (in module deepretro.algorithms.hallucination_checker)

get_friendly_substituent_name() (in module deepretro.algorithms.hallucination_checker) get_substituent_signature() (in module deepretro.algorithms.hallucination_checker)

H

hallucination_compare_molecules() (in module deepretro.algorithms.hallucination_checker)

HallucinationClassifier (class in deepretro.models.hallucination_classifier) hits (deepretro.utils.cache.CacheStats attribute)

I

identify_ring_systems() (in module deepretro.algorithms.hallucination_checker) identify_substituents() (in module deepretro.algorithms.hallucination_checker)

interpret_score() (in module deepretro.algorithms.hallucination_checker) is_valid_smiles() (in module deepretro.algorithms.stability_checker) (in module deepretro.utils.utils_molecule)

L

load() (deepretro.models.hallucination_classifier.HallucinationClassifier method)

M

make_args_hash() (in module deepretro.utils.cache) make_cache_key() (in module deepretro.utils.cache) misses (deepretro.utils.cache.CacheStats attribute) module deepretro deepretro.algorithms.hallucination_checker deepretro.algorithms.stability_checker deepretro.data.loader deepretro.featurizers deepretro.models.hallucination_classifier deepretro.utils deepretro.utils.domain_features deepretro.utils.metrics deepretro.utils.utils_molecule

N

num_entries (deepretro.utils.cache.CacheStats attribute)

P

predict_probability() (deepretro.models.hallucination_classifier.HallucinationClassifier method) predict_single() (deepretro.models.hallucination_classifier.HallucinationClassifier method) predict_single_reaction() (in module deepretro.models.hallucination_classifier)

predict_with_threshold() (deepretro.models.hallucination_classifier.HallucinationClassifier method) probability_scores() (in module deepretro.models.hallucination_classifier) purge_expired_entries() (deepretro.utils.cache.CacheManager method) purge_if_expired() (deepretro.utils.cache.CacheManager method)

R

ReactionDataLoader (class in deepretro.data.loader)

ReactionStepFeaturizer (class in deepretro.featurizers)

S

save() (deepretro.models.hallucination_classifier.HallucinationClassifier method) set() (deepretro.utils.cache.CacheManager method) size_bytes (deepretro.utils.cache.CacheStats attribute)

stats() (deepretro.utils.cache.CacheManager method) stratified_split() (in module deepretro.data.loader) substructure_matching() (in module deepretro.utils.utils_molecule)

T

tag (deepretro.utils.cache.CacheEntry attribute)

V

validity_check() (in module deepretro.utils.utils_molecule)

value (deepretro.utils.cache.CacheEntry attribute)