Update app.py

app.py

@@ -16,12 +16,10 @@ class DrugGENConfig:
     submodel='DrugGEN'
     inference_model="experiments/models/DrugGEN/"
     sample_num=100
-    disable_correction=False  # corresponds to correct=True in old config
 
     # Data configuration
-    inf_smiles='data/chembl_test.smi'  # corresponds to inf_raw_file in old config
+    inf_smiles='data/chembl_test.smi'
     train_smiles='data/chembl_train.smi'
-    train_drug_smiles='data/akt1_train.smi'
     inf_batch_size=1
     mol_data_dir='data'
     features=False
@@ -43,21 +41,20 @@ class DrugGENConfig:
 class DrugGENAKT1Config(DrugGENConfig):
     submodel='DrugGEN'
     inference_model="experiments/models/DrugGEN-AKT1/"
-    train_drug_smiles='data/akt1_train.smi'
+    train_drug_smiles='./data/akt1_train.smi'
     max_atom=45
 
 
 class DrugGENCDK2Config(DrugGENConfig):
     submodel='DrugGEN'
     inference_model="experiments/models/DrugGEN-CDK2/"
-    train_drug_smiles='data/cdk2_train.smi'
+    train_drug_smiles='./data/cdk2_train.smi'
     max_atom=38
 
 
 class NoTargetConfig(DrugGENConfig):
     submodel="NoTarget"
     inference_model="experiments/models/NoTarget/"
-    train_drug_smiles='data/chembl_train.smi'  # No specific target, use general ChEMBL data
 
 
 model_configs = {