applications/molecule_generator/main.py

import os
os.environ["HF_HUB_DISABLE_PROGRESS_BARS"] = "1"
os.environ["HF_HUB_DISABLE_TELEMETRY"] = "1"
SEED = 42

import random, numpy as np

from .cli import get_user_config
from .results import display_results, save_results
from core.evolution.evolution import MolecularEvolution
from core.shared_features import FeatureSelector

os.environ["PYTHONHASHSEED"] = str(SEED)
random.seed(SEED)
np.random.seed(SEED)

def run(config):
    evolution = MolecularEvolution(config)
    return evolution.evolve()

def main():

    """Main execution function."""
    config = get_user_config()
    
    evolution = MolecularEvolution(config)
    final_df, pareto_df = evolution.evolve()

    # Display and save results
    display_results(final_df, pareto_df, config)
    save_results(final_df, pareto_df, config.minimize_ysi)

if __name__ == "__main__":
    main()