--- a +++ b/doc/source/api/metrics.rst @@ -0,0 +1,86 @@ +torchdrug.metrics +================= + +.. currentmodule:: torchdrug.metrics + +Basic Metrics +------------- + +AUROC +^^^^^ +.. autofunction:: area_under_roc +.. function:: AUROC + + alias of ``torchdrug.metrics.area_under_roc`` + + +AUPRC +^^^^^ +.. autofunction:: area_under_prc +.. function:: AUPRC + + alias of ``torchdrug.metrics.area_under_prc`` + +R2 +^^ +.. autofunction:: r2 + +Accuracy +^^^^^^^^ +.. autofunction:: accuracy + +Matthews Correlation Coefficient +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +.. autofunction:: matthews_corrcoef + +Pearson Correlation Coefficient +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +.. autofunction:: pearsonr + +Spearman's Rank Correlation Coefficient +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +.. autofunction:: spearmanr + +Variadic Accuracy +^^^^^^^^^^^^^^^^^ +.. autofunction:: variadic_accuracy + +Variadic Area Under ROC +^^^^^^^^^^^^^^^^^^^^^^^ +.. autofunction:: variadic_area_under_roc + +Variadic Area Under PRC +^^^^^^^^^^^^^^^^^^^^^^^ +.. autofunction:: variadic_area_under_prc + +Variadic Top Precision +^^^^^^^^^^^^^^^^^^^^^^ +.. autofunction:: variadic_top_precision + +F1 Max +^^^^^^ +.. autofunction:: f1_max + + +Chemical Metrics +---------------- + +SA +^^ +.. autofunction:: SA + +QED +^^^ +.. autofunction:: QED + +Chemical Validity +^^^^^^^^^^^^^^^^^ +.. autofunction:: chemical_validity + +LogP +^^^^ +.. autofunction:: logP + +Penalized LogP +^^^^^^^^^^^^^^ +.. autofunction:: penalized_logP