API Reference#
This is the API reference (classes and functions) of scikit-fingerprints.
- Base classes
- Datasets
- Distances and similarities
- 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
- Utils