@Martin-マーチン, when you have the time, could you help find a more descriptive title for chemistry.stackexchange.com/questions/108223/…?

I could try, but I run the risk of getting it horribly wrong. I already took a giant guess that the code was in Python. :)

@Martin-マーチン I'm about 65% delete, 35% keep right now. Shall we just do it?