Add AM1-BCC charges using antechamber #999
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Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
| tempdir = tempfile.mkdtemp() | ||
| lig1 = tempdir + "/" + "lig1.mol2" | ||
| lig2 = tempdir + "/" + "lig2.mol2" | ||
| output = subprocess.run( |
Check notice
Code scanning
subprocess call - check for execution of untrusted input.
| # and try to cleanup the directory | ||
| try: | ||
| os.rmdir(tempdir) | ||
| except: |
Check notice
Code scanning
Try, Except, Pass detected.
| for filename in os.listdir(tempdir): | ||
| try: | ||
| os.remove(tempdir + "/" + filename) | ||
| except: |
Check notice
Code scanning
Try, Except, Continue detected.
| [binary, '-i', name, '-fi', 'sdf', '-o', lig1, '-fo', 'mol2', '-c', 'bcc'], | ||
| stdout=subprocess.PIPE, cwd=tempdir, check=True | ||
| ) | ||
| output = subprocess.run( |
Check notice
Code scanning
subprocess call - check for execution of untrusted input.
| import os | ||
| from shutil import which | ||
| import tempfile | ||
| import subprocess |
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Code scanning
Consider possible security implications associated with subprocess module.
|
This pull request introduces 4 alerts when merging e5eb7da into c56a937 - view on LGTM.com new alerts:
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There was a problem hiding this comment.
Found 18 potential problems in the proposed changes. Check the Files changed tab for more details.
There was a problem hiding this comment.
Found 16 potential problems in the proposed changes. Check the Files changed tab for more details.
| for filename in os.listdir(tempdir): | ||
| try: | ||
| os.remove(tempdir + "/" + filename) | ||
| except: |
Check notice
Code scanning
No exception type(s) specified (bare-except)
| [binary, '-i', name, '-fi', 'sdf', '-o', lig1, '-fo', 'mol2', '-c', 'bcc'], | ||
| stdout=subprocess.PIPE, cwd=tempdir, check=True | ||
| ) | ||
| output = subprocess.run( |
Check notice
Code scanning
local variable 'output' is assigned to but never used (F841)
| tempdir = tempfile.mkdtemp() | ||
| lig1 = tempdir + "/" + "lig1.mol2" | ||
| lig2 = tempdir + "/" + "lig2.mol2" | ||
| output = subprocess.run( |
Check notice
Code scanning
Unused variable 'output' (unused-variable)
| # and try to cleanup the directory | ||
| try: | ||
| os.rmdir(tempdir) | ||
| except: |
Check notice
Code scanning
No exception type(s) specified (bare-except)
|
Here are the build results |
|
Here are the build results |
Signed-off-by: Geoff Hutchison geoff.hutchison@gmail.com
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