import os

paths = ["fdaapp_new","pdbqt7kb_filter","TCMML_pdbqt","TCMML_pdbqt8kb"]

for path in paths:
    if not os.path.exists(f"./{path}"):
        print(f"./{path} not exists!")
        continue
    files = os.listdir(f"./{path}")
    for f in files:
        file = f"./{path}/{f}"
        file_name = f.rsplit(".",1)[0]
        first_line = f"REMARK  Name = {file_name}\n"

        # 更改文件第一行
        with open(file, 'r') as fr:
            lines = fr.readlines()
        lines[0] = first_line 
        with open(file, 'w') as fw:
            fw.writelines(lines)