删除杂原子 HETATM；去除水分子

with open(r"C:*****\StructA.pdb", "r") as inputFile,open(r"C*****8\StructA_remove_HETATM.pdb","w") as outFile:
    for line in inputFile:
        if not line.startswith("HETATM"):
            outFile.write(line)

这样操作水分子也会跟着删除，如果需要保留水分子

删除杂原子 HETATM；保留水分子

with open(r"C:****StructA.pdb", "r") as inputFile,open(r"****tructA_remove_HETATM2.pdb","w") as outFile:
    for line in inputFile:
        if line.startswith("HETATM") and "HOH"  in line:
            outFile.write(line)
        elif line.startswith("HETATM") and not "HOH"  in line:
            pass
        else:
            outFile.write(line)

保留杂原子 HETATM；去除水分子

with open(r"C:****StructA.pdb", "r") as inputFile,open(r"****tructA_remove_HETATM2.pdb","w") as outFile:
    for line in inputFile:
        if line.startswith("HETATM") and "HOH"  in line:
            pass
        elif line.startswith("HETATM") and not "HOH"  in line:
            outFile.write(line)
        else:
            outFile.write(line)