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MolecularAI / QSARtuna

QSARtuna: QSAR model building with the optuna framework
https://molecularai.github.io/QSARtuna/
Apache License 2.0
102 stars 16 forks source link

some problem occured when i initiated qsartuna in jupyter notebook #5

Closed luo-yujiang closed 7 months ago

luo-yujiang commented 7 months ago

Hi, When i test qsartuna after i downloaded it through pip-install, an error occur
image

I found "optunaz" was used in codes, so i edit the file and tried to use "optunaz" but it doesn't work image

I am not sure whether it's a problem, i reinstalled qsartuna but this error still occured. So i need your assistance.

lewismervin1 commented 7 months ago

Thanks for the report, this is due to a bug in the Poetry build, which was not installing required packages.

Please can you recreate the environment with the updated README instructions?:

module purge module load Miniconda3 conda create --name my_env_with_qsartuna python=3.10.10 jupyter pip conda activate my_env_with_qsartuna module purge # Just in case. which python # Check. Should output path that contains "my_env_with_qsartuna". python -m pip install https://github.com/MolecularAI/QSARtuna/files/15091368/qsartuna-3.0.0.1.tar.gz

luo-yujiang commented 7 months ago

Thank you for your reply, my problem is solved