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toolkit not being recognised #173
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When installing using PIP I'm getting an error saying that no toolkit can be found, even though RDKit has been installed.
python -m venv ~/venvs/oddt
. ~/venvs/oddt/bin/activate
pip install six
pip install rdkit==2023.3.3
pip install git+https://github.com/oddt/oddt.git@master
Gives this error:
Collecting git+https://github.com/oddt/oddt.git@master
Cloning https://github.com/oddt/oddt.git (to revision master) to /tmp/pip-req-build-5x7tdcyw
Running command git clone --filter=blob:none --quiet https://github.com/oddt/oddt.git /tmp/pip-req-build-5x7tdcyw
Resolved https://github.com/oddt/oddt.git to commit bfbf9ea99768b556684dc99c6ac87a9f16b16f80
Preparing metadata (setup.py) ... error
error: subprocess-exited-with-error
× python setup.py egg_info did not run successfully.
│ exit code: 1
╰─> [32 lines of output]
/tmp/pip-req-build-5x7tdcyw/oddt/__init__.py:50: UserWarning: No toolkit is present. Install OpenBabel or RDKit
warnings.warn('No toolkit is present. Install OpenBabel or RDKit')
/home/timbo/venvs/oddt/lib/python3.11/site-packages/setuptools/dist.py:548: UserWarning: The version specified ('0.6-200-gbfbf9ea') is an invalid version, this may not work as expected with newer versions of setuptools, pip, and PyPI. Please see PEP 440 for more details.
warnings.warn(
running egg_info
Traceback (most recent call last):
File "<string>", line 2, in <module>
File "<pip-setuptools-caller>", line 34, in <module>
File "/tmp/pip-req-build-5x7tdcyw/setup.py", line 5, in <module>
setup(name='oddt',
File "/home/timbo/venvs/oddt/lib/python3.11/site-packages/setuptools/__init__.py", line 108, in setup
return distutils.core.setup(**attrs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/timbo/venvs/oddt/lib/python3.11/site-packages/setuptools/_distutils/core.py", line 185, in setup
return run_commands(dist)
^^^^^^^^^^^^^^^^^^
File "/home/timbo/venvs/oddt/lib/python3.11/site-packages/setuptools/_distutils/core.py", line 201, in run_commands
dist.run_commands()
File "/home/timbo/venvs/oddt/lib/python3.11/site-packages/setuptools/_distutils/dist.py", line 969, in run_commands
self.run_command(cmd)
File "/home/timbo/venvs/oddt/lib/python3.11/site-packages/setuptools/dist.py", line 1213, in run_command
super().run_command(command)
File "/home/timbo/venvs/oddt/lib/python3.11/site-packages/setuptools/_distutils/dist.py", line 987, in run_command
cmd_obj.ensure_finalized()
File "/home/timbo/venvs/oddt/lib/python3.11/site-packages/setuptools/_distutils/cmd.py", line 111, in ensure_finalized
self.finalize_options()
File "/home/timbo/venvs/oddt/lib/python3.11/site-packages/setuptools/command/egg_info.py", line 219, in finalize_options
parsed_version = parse_version(self.egg_version)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/timbo/venvs/oddt/lib/python3.11/site-packages/pkg_resources/_vendor/packaging/version.py", line 266, in __init__
raise InvalidVersion(f"Invalid version: '{version}'")
pkg_resources.extern.packaging.version.InvalidVersion: Invalid version: '0.6-200-gbfbf9ea'
[end of output]
note: This error originates from a subprocess, and is likely not a problem with pip.
error: metadata-generation-failed
× Encountered error while generating package metadata.
╰─> See above for output.
note: This is an issue with the package mentioned above, not pip.
hint: See above for details.
p.s. any chance of a new release on PyPi and CondaForge?
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