From b983006478e7492b268bd311dd53c3354ee62a23 Mon Sep 17 00:00:00 2001
From: Saoge123 <45249977+Saoge123@users.noreply.github.com>
Date: Mon, 4 Dec 2023 09:14:13 +0800
Subject: [PATCH] Update generate.py

---
 pocket_flow/generate.py | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/pocket_flow/generate.py b/pocket_flow/generate.py
index 703e18e..1658072 100644
--- a/pocket_flow/generate.py
+++ b/pocket_flow/generate.py
@@ -357,14 +357,12 @@ def generate(self, data, num_gen=100, rec_name='recptor', with_print=True, root_
             data_clone = data.clone().detach()
             out = self.run(data_clone)
             if out:
-                mol, mol_NoModify = out
+                mol, _ = out
             del data_clone
             if mol is not None:
                 #print(len(mol.GetAtoms()))
                 mol.SetProp('_Name', 'No_%s-%s'%(valid_conuter, out_dir))
-                mol_NoModify.SetProp('_Name', 'No_%s-%s' %(valid_conuter, out_dir))
                 smi = Chem.MolToSmiles(mol)
-                smi_NoModify = Chem.MolToSmiles(mol_NoModify)
                 if with_print:
                     print(smi)
                 with open(out_dir+'generated.sdf', 'a') as sdf_writer: