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Fixed Python interface versioning to be compliant with PEP 440.
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atillack committed Sep 12, 2023
1 parent d39a621 commit d13f9e9
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions build/python/setup.py
Original file line number Diff line number Diff line change
Expand Up @@ -62,12 +62,12 @@ def find_version():
return version

try:
git_output = subprocess.check_output(['git', 'describe', '--abbrev=7', '--dirty', '--always', '--tags'])
git_output = subprocess.check_output(['git', 'describe', '--abbrev=7', '--dirty=@mod', '--always', '--tags'])
git_output = git_output.strip().decode()

if git_output.startswith('v'):
git_output = git_output[1:]
version = git_output.replace('dirty', 'mod').replace('-', '+', 1).replace('-', '.')
version = git_output.replace('-', '.dev', 1).replace('@', '-', 1).replace('-', '+', 1).replace('-','')

print('Version found %s (from git describe)' % version)
return version
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2 comments on commit d13f9e9

@boufissiou
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@boufissiou boufissiou commented on d13f9e9 Jan 5, 2024

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Hi, I want to ask you why the bond energy changes when the same compound is re-docked?

@atillack
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@boufissiou Hi, the binding energies Vina returns are obtained through a non-deterministic search algorithm. Because of this, best energies can fluctuate - particularly if the search space is very large and has many local energetic minima. Here is a bit more information: https://vina.scripps.edu/manual/#faq

P.S. A commit may not be the best place to ask questions - please use the "Issues" tab ;-)

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