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Update generate.py

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Saoge123
2023-11-29 14:54:07 +08:00
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parent 7c9ce56426
commit 102051195c
1 changed files with 0 additions and 5 deletions
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pocket_flow/generate.py
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@@ -370,13 +370,8 @@ class Generate(object):
with open(out_dir+'generated.sdf', 'a') as sdf_writer:
mol_block = Chem.MolToMolBlock(mol)
sdf_writer.write(mol_block + '\n$$$$\n')
with open(out_dir+'generated_NoModify.sdf', 'a') as sdf_writer1:
mol_block_NoModify = Chem.MolToMolBlock(mol_NoModify)
sdf_writer1.write(mol_block_NoModify + '\n$$$$\n')
with open(out_dir+'generated.smi','a') as smi_writer:
smi_writer.write(smi+'\n')
with open(out_dir+'generated_NoModify.smi','a') as smi_writer1:
smi_writer1.write(smi_NoModify+'\n')
smiles_list.append(smi)
valid_mol.append(mol)
valid_conuter += 1