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.predict.parse_args
molprop.predict.predict
molprop.predict.prepare_prediction_data
prepare_prediction_data()
molprop.pyg_molgraph
molprop.train_ensemble_model
molprop.train_single_model
molprop.training
molprop.training_type
molprop.utils
tests
MolProp
molprop
molprop.predict
molprop.predict.prepare_prediction_data
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molprop.predict.prepare_prediction_data
molprop.predict.
prepare_prediction_data
(
args
,
model_cfg
)