Index

_

__init__() (potencyscreen.data.TorchDataset method) (potencyscreen.trainers.PyTorchTrainer method) (potencyscreen.trainers.SklearnTrainer method)

B

best_model (potencyscreen.trainers.PyTorchTrainer attribute)

best_val_loss (potencyscreen.trainers.PyTorchTrainer attribute)

C

collate_fn() (potencyscreen.data.TorchDataset method)

D

degree (potencyscreen.data.TorchDataset property)

F

featurizer (potencyscreen.data.TorchDataset attribute)

M

module potencyscreen.data potencyscreen.trainers

N

num_atom_features (potencyscreen.data.TorchDataset property)

num_bond_features (potencyscreen.data.TorchDataset property) num_output (potencyscreen.data.TorchDataset property)

P

potencyscreen.data module potencyscreen.trainers module

predict() (potencyscreen.trainers.TrainerTemplate method) PyTorchTrainer (class in potencyscreen.trainers)

S

search (potencyscreen.trainers.SklearnTrainer attribute)

SklearnTrainer (class in potencyscreen.trainers) standardize_smiles() (in module potencyscreen.data)

T

test_metrics() (potencyscreen.trainers.TrainerTemplate method) thresh (potencyscreen.trainers.TrainerTemplate attribute) TorchDataset (class in potencyscreen.data) train() (potencyscreen.trainers.PyTorchTrainer method) (potencyscreen.trainers.SklearnTrainer method)

train_losses (potencyscreen.trainers.PyTorchTrainer attribute) train_results (potencyscreen.trainers.SklearnTrainer property) TrainerTemplate (class in potencyscreen.trainers) transformed_mols (potencyscreen.data.TorchDataset attribute)

V

val_losses (potencyscreen.trainers.PyTorchTrainer attribute)

Y

y (potencyscreen.data.TorchDataset attribute)