API Reference#
This is the class and function reference of scikit-fingerprints.
- Base classes
- Datasets
- 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
- Preprocessing
- Utils