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scikit-fingerprints documentation
Usage
API Reference
GitHub
Usage
API Reference
GitHub
Section Navigation
Base classes
BaseFilter
BaseFingerprintTransformer
BasePreprocessor
BaseSubstructureFingerprint
Datasets
skfp.datasets.moleculenet
Fingerprints
AtomPairFingerprint
AutocorrFingerprint
AvalonFingerprint
E3FPFingerprint
ECFPFingerprint
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
skfp.metrics.auroc_score
skfp.metrics.spearman_correlation
skfp.metrics.multioutput_accuracy_score
skfp.metrics.multioutput_auprc_score
skfp.metrics.multioutput_auroc_score
skfp.metrics.multioutput_balanced_accuracy_score
skfp.metrics.multioutput_cohen_kappa_score
skfp.metrics.multioutput_f1_score
skfp.metrics.multioutput_matthews_corr_coef
skfp.metrics.multioutput_mean_absolute_error
skfp.metrics.multioutput_mean_squared_error
skfp.metrics.multioutput_precision_score
skfp.metrics.multioutput_recall_score
skfp.metrics.multioutput_root_mean_squared_error
Model selection
FingerprintEstimatorGridSearch
FingerprintEstimatorRandomizedSearch
skfp.model_selection.randomized_scaffold_train_test_split
skfp.model_selection.randomized_scaffold_train_valid_test_split
skfp.model_selection.scaffold_train_test_split
skfp.model_selection.scaffold_train_valid_test_split
Preprocessing
ConformerGenerator
MolFromSmilesTransformer
MolStandardizer
MolToSmilesTransformer
BasicZINCFilter
BMSFilter
BrenkFilter
GlaxoFilter
InpharmaticaFilter
LINTFilter
LipinskiFilter
MLSMRFilter
MolecularWeightFilter
NIHFilter
PAINSFilter
SureChEMBLFilter
Utils
skfp.utils.run_in_parallel
skfp.utils.no_rdkit_logs
skfp.utils.ensure_mols
skfp.utils.ensure_smiles
skfp.utils.require_mols_with_conf_ids
API Reference
Utils
skfp.utils.e...
skfp.utils.ensure_mols
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ensure_mols()
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