我可以看到带有pip3 search的openbabel 3.0.0。但是当我用pip3 install安装它时，我得到的只有2.4.1。有什么问题吗？如何获得最新版本的安装？谢谢。
当我尝试指定版本时，pip找不到它。鉴于pypi的版本是3.0.0，这很奇怪。 https://pypi.org/project/openbabel/
$ pip3 install openbabel==3.0.0
ERROR: Could not find a version that satisfies the requirement openbabel==3.0.0 (from versions: 1.8, 1.8.1, 1.8.2, 1.8.4, 2.4.0, 2.4.1)
ERROR: No matching distribution found for openbabel==3.0.0
$ pip3 search openbabel
openbabel (3.0.0) - openbabel: Python interface to the Open Babel chemistry library
pyOBabel (0.1.1) - A python binding to openbabel chemical toolbox (http://openbabel.org)
$ pip3 install openbabel
Collecting openbabel
Using cached https://files.pythonhosted.org/packages/9c/30/eb9c3d3d3b86981f6c6a7b8eceb6f4a13b9a12673efbc842b7cebe0ce39a/openbabel-2.4.1.tar.gz
Installing collected packages: openbabel
Running setup.py install for openbabel ... error
ERROR: Command errored out with exit status 1:
command: /Library/Frameworks/Python.framework/Versions/3.8/bin/python3.8 -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'/private/tmp/mktemp/pip-install-6d4dkzh2/openbabel/setup.py'"'"'; __file__='"'"'/private/tmp/mktemp/pip-install-6d4dkzh2/openbabel/setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' install --record /private/tmp/mktemp/pip-record-xr3vrvho/install-record.txt --single-version-externally-managed --compile
cwd: /private/tmp/mktemp/pip-install-6d4dkzh2/openbabel/
Complete output (64 lines):
running install
running build_ext
Warning: package openbabel-2.0 could not be found by pkg-config.
Guessing Open Babel location:
- include_dirs: ['/Library/Frameworks/Python.framework/Versions/3.8/include/python3.8m', '/usr/local/include/openbabel-2.0']
- library_dirs: ['/usr/local/lib']
building '_openbabel' extension
swigging openbabel-python.i to openbabel-python_wrap.cpp
swig -python -c++ -small -O -templatereduce -naturalvar -I/Library/Frameworks/Python.framework/Versions/3.8/include/python3.8m -I/usr/local/include/openbabel-2.0 -o openbabel-python_wrap.cpp openbabel-python.i
openbabel-python.i:225: Error: Unable to find 'openbabel/babelconfig.h'
openbabel-python.i:227: Error: Unable to find 'openbabel/data.h'
openbabel-python.i:228: Error: Unable to find 'openbabel/rand.h'
openbabel-python.i:229: Error: Unable to find 'openbabel/obutil.h'
openbabel-python.i:230: Error: Unable to find 'openbabel/math/vector3.h'
openbabel-python.i:232: Error: Unable to find 'openbabel/math/matrix3x3.h'
openbabel-python.i:233: Error: Unable to find 'openbabel/math/transform3d.h'
openbabel-python.i:234: Error: Unable to find 'openbabel/math/spacegroup.h'
openbabel-python.i:238: Error: Unable to find 'openbabel/base.h'
openbabel-python.i:240: Error: Unable to find 'openbabel/generic.h'
openbabel-python.i:241: Error: Unable to find 'openbabel/griddata.h'
openbabel-python.i:243: Error: Unable to find 'openbabel/chains.h'
openbabel-python.i:244: Error: Unable to find 'openbabel/typer.h'
openbabel-python.i:252: Error: Unable to find 'openbabel/plugin.h'
openbabel-python.i:257: Error: Unable to find 'openbabel/oberror.h'
openbabel-python.i:258: Error: Unable to find 'openbabel/format.h'
openbabel-python.i:259: Error: Unable to find 'openbabel/obconversion.h'
openbabel-python.i:260: Error: Unable to find 'openbabel/residue.h'
openbabel-python.i:261: Error: Unable to find 'openbabel/internalcoord.h'
openbabel-python.i:262: Error: Unable to find 'openbabel/atom.h'
openbabel-python.i:263: Error: Unable to find 'openbabel/bond.h'
openbabel-python.i:264: Error: Unable to find 'openbabel/reaction.h'
openbabel-python.i:282: Error: Unable to find 'openbabel/mol.h'
openbabel-python.i:289: Error: Unable to find 'openbabel/ring.h'
openbabel-python.i:290: Error: Unable to find 'openbabel/parsmart.h'
openbabel-python.i:291: Error: Unable to find 'openbabel/alias.h'
openbabel-python.i:292: Error: Unable to find 'openbabel/atomclass.h'
openbabel-python.i:294: Error: Unable to find 'openbabel/fingerprint.h'
openbabel-python.i:296: Error: Unable to find 'openbabel/descriptor.h'
openbabel-python.i:301: Error: Unable to find 'openbabel/forcefield.h'
openbabel-python.i:303: Error: Unable to find 'openbabel/builder.h'
openbabel-python.i:304: Error: Unable to find 'openbabel/op.h'
openbabel-python.i:306: Error: Unable to find 'openbabel/chargemodel.h'
openbabel-python.i:309: Error: Unable to find 'openbabel/phmodel.h'
openbabel-python.i:310: Error: Unable to find 'openbabel/graphsym.h'
openbabel-python.i:311: Error: Unable to find 'openbabel/isomorphism.h'
openbabel-python.i:312: Error: Unable to find 'openbabel/query.h'
openbabel-python.i:313: Error: Unable to find 'openbabel/canon.h'
openbabel-python.i:315: Error: Unable to find 'openbabel/stereo/stereo.h'
openbabel-python.i:318: Error: Unable to find 'openbabel/bitvec.h'
openbabel-python.i:321: Error: Unable to find 'openbabel/rotor.h'
openbabel-python.i:323: Error: Unable to find 'openbabel/rotamer.h'
openbabel-python.i:324: Error: Unable to find 'openbabel/spectrophore.h'
openbabel-python.i:374: Error: Unable to find 'openbabel/obiter.h'
stereo.i:1: Error: Unable to find 'openbabel/stereo/tetranonplanar.h'
stereo.i:2: Error: Unable to find 'openbabel/stereo/tetraplanar.h'
stereo.i:3: Error: Unable to find 'openbabel/stereo/tetrahedral.h'
stereo.i:4: Error: Unable to find 'openbabel/stereo/cistrans.h'
stereo.i:5: Error: Unable to find 'openbabel/stereo/squareplanar.h'
stereo.i:6: Error: Unable to find 'openbabel/stereo/bindings.h'
Error: SWIG failed. Is Open Babel installed?
You may need to manually specify the location of Open Babel include and library directories. For example:
python setup.py build_ext -I/usr/local/include/openbabel-2.0 -L/usr/local/lib
python setup.py install
----------------------------------------
ERROR: Command errored out with exit status 1: /Library/Frameworks/Python.framework/Versions/3.8/bin/python3.8 -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'/private/tmp/mktemp/pip-install-6d4dkzh2/openbabel/setup.py'"'"'; __file__='"'"'/private/tmp/mktemp/pip-install-6d4dkzh2/openbabel/setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' install --record /private/tmp/mktemp/pip-record-xr3vrvho/install-record.txt --single-version-externally-managed --compile Check the logs for full command output.
open-babel 3.0.0由自制软件安装。
$ brew info open-babel
open-babel: stable 3.0.0 (bottled), HEAD
Chemical toolbox
https://openbabel.org
/usr/local/Cellar/open-babel/3.0.0 (328 files, 19.5MB) *
Poured from bottle on 2019-11-02 at 02:42:41
From: https://github.com/Homebrew/homebrew-core/blob/master/Formula/open-babel.rb
==> Dependencies
Build: cmake ✘, pkg-config ✔, rapidjson ✘, swig ✔
Required: cairo ✔, eigen ✔, python ✘
==> Options
--HEAD
Install HEAD version
``
答案 0 :(得分：1)
从外观上看， openbabel 的维护者并未为您的系统发布任何可用的项目发行版。您似乎使用的是Linux，但是只有用于Windows的预构建的 wheels ，没有源分发（ sdist ）：
您可以降级到较早的版本，或者直接从其源代码存储库安装，如下所示：
pip install 'git+https://github.com/openbabel/openbabel.git@openbabel-3-0-0#egg=openbabel&subdirectory=scripts/python'
注意：遗憾的是，这实际上不起作用，因为某些文件似乎需要事先进行预处理。有一些alternative installation instructions on this document。
您最好的选择仍然是要求维护人员在PyPI上发布 sdist 或Linux- wheels 。