first commit

This commit is contained in:
mm644706215
2025-08-27 21:16:45 +08:00
commit c5620ad4e3
5 changed files with 173 additions and 0 deletions

11
README.md Normal file
View File

@@ -0,0 +1,11 @@
## 使用admet-ai预测
```bash
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
```