Series: AI for Chemistry python 21 lines · Updated 2024-04-26

check_final_CID.py

AI for Chemistry/code/2025_COSMO/data/s-profiles-all/check/check_final_CID.py

import os

"""
檢查
從name to mol是否可全部轉成mol   
從mol to gjf 是否可全部轉成gjf
"""

def count_files_in_directory(directory):
    
    files = os.listdir(directory)
    
    files = [file for file in files if os.path.isfile(os.path.join(directory, file))]
  
    return len(files)

if __name__ == "__main__":
    directory_path = r"C:\Users\user\Desktop\COSMOSAC-master\COSMO\COSMO_all\s-profiles-all\mol"    
    # directory_path = r"C:\Users\user\Desktop\COSMOSAC-master\COSMO\COSMO_all\s-profiles-all\gjf"  
    total_files = count_files_in_directory(directory_path)
    print(f"Total number of files in the directory: {total_files}")

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volume.py

check_for_CID.py

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AI for Chemistry python Updated 2024-04-26