fixed bug

predict.py

@@ -37,7 +37,7 @@ def predict(smiles_list):
     print(f"Received {len(smiles_list)} SMILES strings")
 
     # put smiles into csv
-    with open("./data/smiles_cleaned.csv", "w", newline="") as f:
+    with open("./data/smiles.csv", "w", newline="") as f:
         writer = csv.writer(f)
         writer.writerow(["smiles"])  # header
         for smi in clean_smiles:
@@ -45,9 +45,10 @@ def predict(smiles_list):
     # predict
     command = [
         "chemprop", "predict",
-        "--test-path", "./data/smiles_cleaned.csv",
-        "--model-path", "./checkpoints/best.pt",
-        "--smiles-columns", "smiles"
+        "--test-path", "data/smiles.csv",
+        "--model-path", "checkpoints/best.pt",
+        "--smiles-columns", "smiles",
+        "--preds-path", "data/preds.csv"
     ]
 
     # Run the command
@@ -55,7 +56,7 @@ def predict(smiles_list):
 
     # create results dictionary from predictions
 
-    csv_path = "preds.csv"
+    csv_path = "./data/preds.csv"
 
     predictions = {}
     with open(csv_path, "r", newline="") as f:
@@ -75,5 +76,4 @@ def predict(smiles_list):
             predictions[smi] = {t: 0.5 for t in TARGET_NAMES}
         
 
-    return predictions
-
+    return predictions