作为我正在编写的脚本的一部分，我需要安装 autodock vina 软件包以实现配体和蛋白质结合。每次我尝试“pip install vina”时，都会收到一条错误消息“ValueError：未找到 Boost 库位置！”。在尝试手动安装 boost 时，我无法运行引导程序文件，因为它没有创建在线教程所说的 b2 文件夹。
为了解决这个问题，我安装了 conda，并创建了一个包含所有先决条件（包括 boost）的活动环境。我已经检查了所有这些先决条件的版本并确认了它们的存在，并仔细检查了我是否处于写入活动环境中。安装后，我要么遇到同样的问题（使用 conda install vina），要么在使用“conda install -c bioconda autodock-vina”时，收到一条消息说该包不存在（尽管添加了 cforge 和 bioconda 作为活动包处理程序） ，并且该包的存在在网上有明确记录）。有没有人有什么建议？我已经尝试安装这个软件 3 天了，我已经完全用尽了文档以及所有其他类似问题的答案，但没有任何效果。
完整错误消息：
Collecting vina
Using cached vina-1.2.3.tar.gz (95 kB)
Installing build dependencies ... done
Getting requirements to build wheel ... error
error: subprocess-exited-with-error
× Getting requirements to build wheel did not run successfully.
│ exit code: 1
╰─> [56 lines of output]
Version found 1.2.3 (from __init__.py)
running egg_info
creating vina.egg-info
writing vina.egg-info\PKG-INFO
writing dependency_links to vina.egg-info\dependency_links.txt
writing requirements to vina.egg-info\requires.txt
writing top-level names to vina.egg-info\top_level.txt
writing manifest file 'vina.egg-info\SOURCES.txt'
Boost library is not installed in this conda environment.
Traceback (most recent call last):
File "C:\Users\chris\AppData\Local\Programs\Python\Python310\lib\site-packages\pip\_vendor\pep517\in_process\_in_process.py", line 363, in <module>
main()
File "C:\Users\chris\AppData\Local\Programs\Python\Python310\lib\site-packages\pip\_vendor\pep517\in_process\_in_process.py", line 345, in main
json_out['return_val'] = hook(**hook_input['kwargs'])
File "C:\Users\chris\AppData\Local\Programs\Python\Python310\lib\site-packages\pip\_vendor\pep517\in_process\_in_process.py", line 130, in get_requires_for_build_wheel
return hook(config_settings)
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\build_meta.py", line 177, in get_requires_for_build_wheel
return self._get_build_requires(
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\build_meta.py", line 159, in _get_build_requires
self.run_setup()
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\build_meta.py", line 174, in run_setup
exec(compile(code, __file__, 'exec'), locals())
File "setup.py", line 346, in <module>
setup(
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\__init__.py", line 87, in setup
return distutils.core.setup(**attrs)
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\_distutils\core.py", line 148, in setup
return run_commands(dist)
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\_distutils\core.py", line 163, in run_commands
dist.run_commands()
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\_distutils\dist.py", line 967, in run_commands
self.run_command(cmd)
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\dist.py", line 1214, in run_command
super().run_command(command)
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\_distutils\dist.py", line 986, in run_command
cmd_obj.run()
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\command\egg_info.py", line 308, in run
self.find_sources()
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\command\egg_info.py", line 315, in find_sources
mm.run()
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\command\egg_info.py", line 550, in run
self.add_defaults()
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\command\egg_info.py", line 587, in add_defaults
sdist.add_defaults(self)
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\_distutils\command\sdist.py", line 228, in add_defaults
self._add_defaults_ext()
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\_distutils\command\sdist.py", line 311, in _add_defaults_ext
build_ext = self.get_finalized_command('build_ext')
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\_distutils\cmd.py", line 299, in get_finalized_command
cmd_obj.ensure_finalized()
File "C:\Users\chris\AppData\Local\Temp\pip-build-env-r7vbpka4\overlay\Lib\site-packages\setuptools\_distutils\cmd.py", line 107, in ensure_finalized
self.finalize_options()
File "setup.py", line 247, in finalize_options
raise ValueError(error_msg)
ValueError: Boost library location was not found!
Directories searched: conda env, /usr/local/include and /usr/include.
[end of output]
note: This error originates from a subprocess, and is likely not a problem with pip.
error: subprocess-exited-with-error
× Getting requirements to build wheel did not run successfully.
│ exit code: 1
╰─> See above for output.
note: This error originates from a subprocess, and is likely not a problem with pip.
我也遇到这个错误。我询问 ResearchGate 如何解决这个问题，Cheng Shen 建议 使用 WSL/WSL2 模拟 Linux 环境，然后运行
conda install -c bioconda vina我做了什么。
在 Windows 上安装 WSL 和 Ubuntu。在 WSL 终端中运行
code .conda install -c bioconda vina
（bioconda 通道将下载所有必需的软件包 - boost、swig 等）
vina --version
在 WSL 终端中检查）
ResearchGate问我。