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bp-kelley / descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning
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Unable to make new descriptors, descriptor generator not installed #15

Closed WGDMS closed 1 year ago

WGDMS commented 2 years ago

Dear Team, Help me to solve the following error. I used !pip install git+https://github.com/bp-kelley/descriptastorus for installation. Thank you

ERROR:root:Unable to make new descriptors, descriptor generator not installed Traceback (most recent call last): File "tran_data.py", line 256, in networks = [smile_to_graph(smile) for smile in smiles] File "tran_data.py", line 256, in networks = [smile_to_graph(smile) for smile in smiles] File "tran_data.py", line 142, in smile_to_graph graph_feature = rdkit_2d_normalized_features_generator(smile) File "tran_data.py", line 135, in rdkit_2d_normalized_features_generator raise ImportError('Failed to import descriptastorus. Please install descriptastorus ' ImportError: Failed to import descriptastorus. Please install descriptastorus (https://github.com/bp-kelley/descriptastorus) to use RDKit 2D normalized features.

bp-kelley commented 2 years ago

Can you make sure you can run 

python -c "import descriptastorus"

in the environment? Perhaps it was installed in a different environment.

WGDMS commented 2 years ago

Thank you for your reply. with the command: python -c "import descriptastorus" Gives the following error: ERROR:root:Unable to make new descriptors, descriptor generator not installed.

bp-kelley commented 2 years ago

It could be that the dependencies aren't being installed. Make sure you have rdkit installed (It has only recently been pip installable so it hasn't been in the requirements list)

pip install rdkit-pypi

and the other requirements are:

pandas-flavor==0.2.0
pandas>=0.24.0

I've added a better warning message that will show the import errors for the requirements.

Please try to reinstall, and you should get some more details about what is missing.

WGDMS commented 2 years ago

Thank you very much. It is solved.

bp-kelley commented 1 year ago 
pip install descriptastorus

will now install al the dependencies and will have the latest version on pypi

WGDMS commented 1 year ago

Thank you.

On Mon, 31 Jul 2023 at 12:40, Brian Kelley @.***> wrote:

pip install descriptastorus

will now install al the dependencies and will have the latest version on pypi

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