Fix calibration results issue

Author: Alirezak2n

ideeplc/__init__.py

@@ -1,3 +1,3 @@
 """iDeepLC: A deep Learning-based retention time predictor for unseen modified peptides with a novel encoding system"""
 
-__version__ = "1.1.3"
+__version__ = "1.1.4"

ideeplc/predict.py

@@ -124,11 +124,11 @@ def predict(
             result_df = pd.DataFrame(result_data)
             result_df.to_csv(output_path, index=False)
             LOGGER.info(f"Results saved to {output_path}")
-            predictions = (
-                calibrated_preds  # Use calibrated predictions for further analysis
-            )
 
-        return loss, correlation, predictions, ground_truth
+        if calibrate:
+            return loss, correlation, calibrated_preds, ground_truth
+        else:
+            return loss, correlation, predictions, ground_truth
 
     except Exception as e:
         LOGGER.error(f"An error occurred during prediction: {e}")

tests/test_prediction_calibration.py

@@ -1,5 +1,4 @@
 # Python
-import pandas as pd
 import torch
 from torch.utils.data import DataLoader
 from ideeplc.predict import predict