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coleygroup / del_qsar

MIT License
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the KeyError: "None of [Index(['sEH_[strep]_tot'], dtype='object')] are in the [columns]" #3

Open anyuese opened 2 years ago

anyuese commented 2 years ago

when i run python triazine_MPN.py --csv DD1S_CAIXQSAR.csv --out test1, it happened a error,the KeyError: "None of [Index(['sEH[strep]_tot'], dtype='object')] are in the [columns]", I really want to run it successfully, but how should i do

katherineslim commented 2 years ago

triazine_MPN.py is meant to be run only for the triazine dataset (so the --csv flag should be left as the default of 'triazine_lib_sEH_SIRT2_QSAR.csv'); to train directed message-passing neural networks on the DD1S CAIX dataset, run hyperparameter_optimization_DD1S_CAIX_MPN.py (for reference, see the "Regression models and binary classifiers" section of the README)

anyuese commented 2 years ago

thank you