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xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
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Documentation Example Doesn't Work #82

Closed JacksonBurns closed 5 months ago

JacksonBurns commented 5 months ago

This example of initializing an RDMCMol from a SMIELS string in the docs: https://github.com/xiaoruiDong/RDMC/blob/main/docs/source/index.rst?plain=1#L40 doesn't work, raising this error:

>>> m = RDKitMol('C') 
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "C:\Users\ChemEGrad2022\mambaforge\envs\fastprop310\lib\site-packages\rdmc\mol.py", line 70, in __init__
    raise ValueError(f'mol should be rdkit.Chem.rdchem.Mol / RWMol. '
ValueError: mol should be rdkit.Chem.rdchem.Mol / RWMol. Got: <class 'str'>
xiaoruiDong commented 5 months ago

This example of initializing an RDMCMol from a SMIELS string in the docs: https://github.com/xiaoruiDong/RDMC/blob/main/docs/source/index.rst?plain=1#L40 doesn't work, raising this error:


>>> m = RDKitMol('C') 

Traceback (most recent call last):

  File "<stdin>", line 1, in <module>

  File "C:\Users\ChemEGrad2022\mambaforge\envs\fastprop310\lib\site-packages\rdmc\mol.py", line 70, in __init__

    raise ValueError(f'mol should be rdkit.Chem.rdchem.Mol / RWMol. '

ValueError: mol should be rdkit.Chem.rdchem.Mol / RWMol. Got: <class 'str'>

Wow. Thank you for catching this. I can't believe I kept this wrong for so long...