skills/deepchem/scripts/graph_neural_network.py

• molnet_loader · function · L45-L47 — def molnet_loader(dataset_name)
• create_model · function · L50-L99 — def create_model(model_type, n_tasks, mode='classification')
• train_on_molnet · function · L102-L173 — def train_on_molnet(dataset_name, model_type, n_epochs=50)
• train_on_custom_data · function · L176-L253 — def train_on_custom_data(data_path, model_type, task_type, target_cols, smiles_col='smiles', n_epochs=50)
• main · function · L256-L346 — def main()