admet-ai/README.md

使用admet-ai预测

git clone https://github.com/swansonk14/admet_ai
cd admet_ai
micromamba create -n admet_ai python=3.10
micromamba activate admet_ai
pip install -r requirements.txt
pip install -e .
python fix_admet_load.py --data_path ./data/molecules.csv --save_path ./data/preds.csv --smiles_column smiles