liyuesen commited on
Commit
37c1967
1 Parent(s): c733359

Update drug_generator.py

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Files changed (1) hide show
  1. drug_generator.py +0 -1
drug_generator.py CHANGED
@@ -92,7 +92,6 @@ def get_sdf(ligand_list,output_path):
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  cmd = "obabel -:" + ligand + " -osdf -O " + filename + " --gen3d --forcefield mmff94"# --conformer --nconf 1 --score rmsd
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  #subprocess.check_call(cmd, shell=True)
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  try:
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- # 设置超时时间为 30 秒
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  output = subprocess.check_output(cmd, timeout=10)
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  except subprocess.TimeoutExpired:
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  pass
 
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  cmd = "obabel -:" + ligand + " -osdf -O " + filename + " --gen3d --forcefield mmff94"# --conformer --nconf 1 --score rmsd
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  #subprocess.check_call(cmd, shell=True)
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  try:
 
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  output = subprocess.check_output(cmd, timeout=10)
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  except subprocess.TimeoutExpired:
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  pass