Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

toolkit not being recognised #173

Open
tdudgeon opened this issue Sep 19, 2023 · 0 comments
Open

toolkit not being recognised #173

tdudgeon opened this issue Sep 19, 2023 · 0 comments

Comments

@tdudgeon
Copy link

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?

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant