Closed rgasper closed 1 year ago
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
When trying to install descriptastorus via pip (through poetry), I see the following error:
This error is now incorrect with the stable packaging of rdkit as rdkit-pypi