Fix review comments: type hints, error handling, and documentation

README.md

@@ -63,7 +63,7 @@ python -m chebai fit --trainer=configs/training/default_trainer.yml --model=conf
 ```
 A command with additional options may look like this:
 ```
-python3 -m chebai fit --trainer=configs/training/default_trainer.yml --model=configs/model/electra.yml --model.train_metrics=configs/metrics/micro-macro-f1.yml --model.test_metrics=configs/metrics/micro-macro-f1.yml --model.val_metrics=configs/metrics/micro-macro-f1.yml --model.pretrained_checkpoint=electra_pretrained.ckpt --model.load_prefix=generator. --data=configs/data/chebi/chebi50.yml --model.criterion=configs/loss/bce_weighted.yml --data.init_args.batch_size=10 --trainer.logger.init_args.name=chebi50_bce_unweighted --data.init_args.num_workers=9 --model.pass_loss_kwargs=false --data.init_args.chebi_version=231 --data.init_args.data_limit=1000
+python3 -m chebai fit --trainer=configs/training/default_trainer.yml --model=configs/model/electra.yml --model.train_metrics=configs/metrics/micro-macro-f1.yml --model.test_metrics=configs/metrics/micro-macro-f1.yml --model.val_metrics=configs/metrics/micro-macro-f1.yml --model.pretrained_checkpoint=electra_pretrained.ckpt --model.load_prefix=generator. --data=configs/data/chebi/chebi50.yml --model.criterion=configs/loss/bce_weighted.yml --data.init_args.batch_size=10 --trainer.logger.init_args.name=chebi50_bce_weighted --data.init_args.num_workers=9 --model.pass_loss_kwargs=false --data.init_args.chebi_version=231 --data.init_args.data_limit=1000
 ```
 
 ### Fine-tuning for classification tasks, e.g. Toxicity prediction

chebai/preprocessing/datasets/base.py

@@ -445,7 +445,7 @@ def _process_input_for_prediction(
 
         Args:
             smiles_list (List[str]): List of SMILES strings.
-            model_hparams (Optional[dict]): Model hyperparameters.
+            model_hparams (dict): Model hyperparameters.
                 Some prediction pre-processing pipelines may require these.
 
         Returns:
@@ -467,7 +467,7 @@ def _process_input_for_prediction(
         return data, valid_indices
 
     def _preprocess_smiles_for_pred(
-        self, idx, smiles: str, model_hparams: Optional[dict] = None
+        self, idx: int, smiles: str, model_hparams: Optional[dict] = None
     ) -> dict:
         """Preprocess prediction data."""
         # Add dummy labels because the collate function requires them.

chebai/preprocessing/migration/migrate_checkpoints.py

@@ -41,8 +41,8 @@ def add_class_labels_to_checkpoint(input_path, classes_file_path):
 
 
 if __name__ == "__main__":
-    if len(sys.argv) < 2:
-        print("Usage: python modify_checkpoints.py <input_checkpoint> <classes_file>")
+    if len(sys.argv) < 3:
+        print("Usage: python migrate_checkpoints.py <input_checkpoint> <classes_file>")
         sys.exit(1)
 
     input_ckpt = sys.argv[1]

chebai/result/prediction.py

@@ -71,9 +71,8 @@ def __init__(
         self._model.to(self.device)
         print("*" * 10, f"Loaded model class: {self._model.__class__.__name__}")
 
-        try:
-            self._classification_labels: list = ckpt_file.get("classification_labels")
-        except KeyError:
+        self._classification_labels: list = ckpt_file.get("classification_labels")
+        if self._classification_labels is None:
             raise KeyError(
                 "The checkpoint does not contain 'classification_labels'. "
                 "Make sure the checkpoint is compatible with python-chebai version 1.2.1 or later."
@@ -140,7 +139,7 @@ def predict_smiles(
         Returns:
             A tensor containing the predictions.
         """
-        # For certain data prediction piplines, we may need model hyperparameters
+        # For certain data prediction pipelines, we may need model hyperparameters
         pred_dl, valid_indices = self._dm.predict_dataloader(
             smiles_list=smiles, model_hparams=self._model_hparams
         )