src/train_model.py

import subprocess
from datetime import datetime

def train_model(data_path: str, config_path: str, save_model_path: str):
    timestamp = datetime.now().strftime("%Y-%m-%d_%H-%M-%S")
    command = [
        "chemprop", "train",
        "--data-path", data_path,
        "--config-path", config_path,
        "--splits-column", "split",
        "--logfile", save_model_path + f"/train_{timestamp}.log",
        "--task-type", "classification",
        "--target-columns", "NR-AhR","NR-AR","NR-AR-LBD","NR-Aromatase","NR-ER","NR-ER-LBD","NR-PPAR-gamma","SR-ARE","SR-ATAD5","SR-HSE","SR-MMP","SR-p53",
        "--save-dir", save_model_path
    ]

    # Run the command
    subprocess.run(command, check=True)