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scikit-fingerprints documentation
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Usage
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Base classes
BaseFilter
BaseFingerprintTransformer
BasePreprocessor
BaseSubstructureFingerprint
Datasets
Long Range Graph Benchmark (LRGB)
load_lrgb_mol_benchmark
load_lrgb_mol_splits
load_peptides_func
load_peptides_struct
MoleculeNet
load_moleculenet_benchmark
load_ogb_splits
load_bace
load_bbbp
load_clintox
load_esol
load_freesolv
load_hiv
load_lipophilicity
load_muv
load_pcba
load_sider
load_tox21
load_toxcast
Distances and similarities
dice_binary_distance
dice_count_distance
tanimoto_binary_distance
tanimoto_count_distance
dice_binary_similarity
dice_count_similarity
tanimoto_binary_similarity
tanimoto_count_similarity
Molecular filters
BeyondRo5Filter
BMSFilter
BrenkFilter
FAF4DruglikeFilter
FAF4LeadlikeFilter
GhoseFilter
GlaxoFilter
GSKFilter
HaoFilter
InpharmaticaFilter
LINTFilter
LipinskiFilter
MLSMRFilter
MolecularWeightFilter
NIBRFilter
NIHFilter
OpreaFilter
PAINSFilter
PfizerFilter
REOSFilter
RuleOfFourFilter
RuleOfThreeFilter
RuleOfTwoFilter
RuleOfVeberFilter
RuleOfXuFilter
SureChEMBLFilter
TiceHerbicidesFilter
TiceInsecticidesFilter
ValenceDiscoveryFilter
ZINCBasicFilter
ZINCDruglikeFilter
Fingerprints
AtomPairFingerprint
AutocorrFingerprint
AvalonFingerprint
E3FPFingerprint
ECFPFingerprint
ElectroShapeFingerprint
ERGFingerprint
EStateFingerprint
GETAWAYFingerprint
GhoseCrippenFingerprint
KlekotaRothFingerprint
LaggnerFingerprint
LayeredFingerprint
LingoFingerprint
MACCSFingerprint
MAPFingerprint
MHFPFingerprint
MordredFingerprint
MORSEFingerprint
MQNsFingerprint
PatternFingerprint
PharmacophoreFingerprint
PhysiochemicalPropertiesFingerprint
PubChemFingerprint
RDFFingerprint
RDKitFingerprint
SECFPFingerprint
TopologicalTorsionFingerprint
USRFingerprint
USRCATFingerprint
VSAFingerprint
WHIMFingerprint
Metrics
auroc_score
spearman_correlation
multioutput_accuracy_score
multioutput_auprc_score
multioutput_auroc_score
multioutput_balanced_accuracy_score
multioutput_cohen_kappa_score
multioutput_f1_score
multioutput_matthews_corr_coef
multioutput_mean_absolute_error
multioutput_mean_squared_error
multioutput_precision_score
multioutput_recall_score
multioutput_root_mean_squared_error
bedroc_score
enrichment_factor
rie_score
extract_pos_proba
Model selection
FingerprintEstimatorGridSearch
FingerprintEstimatorRandomizedSearch
butina_train_test_split
butina_train_valid_test_split
maxmin_train_test_split
maxmin_train_valid_test_split
randomized_scaffold_train_test_split
randomized_scaffold_train_valid_test_split
scaffold_train_test_split
scaffold_train_valid_test_split
Preprocessing
MolFromAminoseqTransformer
MolFromInchiTransformer
MolFromSDFTransformer
MolFromSmilesTransformer
MolToInchiTransformer
MolToSDFTransformer
MolToSmilesTransformer
ConformerGenerator
MolStandardizer
Utils
run_in_parallel
no_rdkit_logs
ensure_mols
ensure_smiles
require_mols_with_conf_ids
API Reference
Utils
no_rdkit_logs
no_rdkit_logs
#
skfp.utils.
no_rdkit_logs
(
)
#
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no_rdkit_logs()
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