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: