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2025-08-27 22:54:30 +08:00
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@@ -5,7 +5,7 @@ git clone https://github.com/swansonk14/admet_ai
cd admet_ai cd admet_ai
micromamba create -n admet_ai python=3.10 micromamba create -n admet_ai python=3.10
micromamba activate admet_ai micromamba activate admet_ai
pip install -r requirements.txt # pip install -r requirements.txt
pip install -e . pip install -e .
admet_predict --data_path ./data/molecules.csv --save_path ./data/preds.csv --smiles_column smiles admet_predict --data_path ./data/molecules.csv --save_path ./data/preds.csv --smiles_column smiles
$env:OMP_NUM_THREADS="12" $env:OMP_NUM_THREADS="12"