MolProp
Contents:
Introduction
Single Model Training
K-Fold Cross Validation
Ensemble Training
MolProp:
molprop
molprop.applicability_domain_methods
molprop.data_processing
molprop.inference
molprop.info
molprop.models
molprop.powertoys
molprop.predict
molprop.pyg_molgraph
molprop.train_ensemble_model
molprop.train_single_model
molprop.training
molprop.training_type
molprop.utils
molprop.utils.analyze_mol_data
molprop.utils.analyze_results
molprop.utils.analyze_results.calculate_classification_metrics
molprop.utils.analyze_results.calculate_regression_metrics
molprop.utils.analyze_results.create_plots
molprop.utils.analyze_results.get_average_metric
molprop.utils.analyze_results.parity_plot
molprop.utils.analyze_results.roc_curve_plot
molprop.utils.data_transform
molprop.utils.early_stopping
molprop.utils.graph_transform
molprop.utils.mol_features
molprop.utils.omegaconf_resolvers
molprop.utils.transfer_learning
molprop.utils.utils
tests
MolProp
molprop
molprop.utils
molprop.utils.analyze_results
molprop.utils.analyze_results.calculate_classification_metrics
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molprop.utils.analyze_results.calculate_classification_metrics
molprop.utils.analyze_results.
calculate_classification_metrics
(
y_true
,
y_pred
,
y_pred_probability
=
None
,
scores
=
None
)