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.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
molprop.utils.utils.check_model_path
molprop.utils.utils.convert_to_float
molprop.utils.utils.custom_color_list
molprop.utils.utils.data_get_input_cols
molprop.utils.utils.data_get_output_cols
molprop.utils.utils.get_all_smiles_from_df
molprop.utils.utils.get_dict_hash
molprop.utils.utils.get_latest_single_model_folder
molprop.utils.utils.get_mol_w
molprop.utils.utils.is_single_model_folder
molprop.utils.utils.json_convert_tensor_tolist
molprop.utils.utils.load_config
molprop.utils.utils.perform_train_test_split
molprop.utils.utils.read_data_to_df
molprop.utils.utils.save_results
molprop.utils.utils.save_results_metrics
molprop.utils.utils.save_results_to_csv
molprop.utils.utils.seed_everything
molprop.utils.utils.write_metrics_to_txt
tests
MolProp
molprop
molprop.utils
molprop.utils.utils
molprop.utils.utils.write_metrics_to_txt
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molprop.utils.utils.write_metrics_to_txt
molprop.utils.utils.
write_metrics_to_txt
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metric_dicts
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args
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path
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