descriptastorus
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Remove "RDKit Not Installable by Pip" error
When trying to install descriptastorus via pip (through poetry), I see the following error:
poetry add git+https://github.com/bp-kelley/descriptastorus
PackageInfoError
Unable to determine package info for path: /var/folders/1m/281yfqmj42n90_znys0027y00000gp/T/pypoetry-git-descriptastorusw440te64
Fallback egg_info generation failed.
Command ['/var/folders/1m/281yfqmj42n90_znys0027y00000gp/T/tmp72kvq807/.venv/bin/python', 'setup.py', 'egg_info'] errored with the following return code 1, and output:
Descriptastorus requires rkdit to function, this is not installable by pip
see https://rdkit.org for more information
at ~/.poetry/lib/poetry/inspection/info.py:501 in _pep517_metadata
497│ venv.run_python("setup.py", "egg_info")
498│ return cls.from_metadata(path)
499│ except EnvCommandError as fbe:
500│ raise PackageInfoError(
→ 501│ path, "Fallback egg_info generation failed.", fbe
502│ )
503│ finally:
504│ os.chdir(cwd.as_posix())
505│
This error is now incorrect with the stable packaging of rdkit as rdkit-pypi
Demonstration of successful rdkit installation:
poetry run python
Python 3.7.6 (default, Jan 8 2020, 13:42:34)
[Clang 4.0.1 (tags/RELEASE_401/final)] :: Anaconda, Inc. on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))
RDKit 2D
4 4 0 0 0 0 0 0 0 0999 V2000
1.0607 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 1 1 0
M END