Update main.py

main.py

@@ -10,6 +10,7 @@ from rdkit import Chem
 from rdkit.Chem import Descriptors, QED
 from generate import GenerateRunner
 from dataset import Dataset
+from combine_mol import connect_constVar_try
 import sascorer
 app = FastAPI()
 
@@ -124,10 +125,12 @@ def run_generate_runner(const_smiles, var_smiles, main_cls, minor_cls, delta_val
         # 计算每个 SMILES 的化学性质
         for smiles_group in smiles_list:
             for smile in smiles_group:  # smiles_group 是一个子列表
-                descriptors = calculate_descriptors(smile)
+                #链接新分子
+                newsmile=connect_constVar_try(const_smiles,smile)
+                descriptors = calculate_descriptors(newsmile)
                 if descriptors:
                     result.append({
-                        "smile": smile,
+                        "smile": newsmile,
                         "molwt": descriptors['molwt'],
                         "tpsa": descriptors['tpsa'],
                         "slogp": descriptors['slogp'],