qasimp...@gmail.com wrote:
"The atoms of the first part/half according to the main COM of the ligand are C2, C7, C8 and C9. As for the second part they are C3, C4, C5 and C6 atoms."
Think *very* carefully about how you made that decision. Was it based *only* on the position of the centre of mass, or did you take other things into account, such as knowledge of which atoms are bonded to which other atoms? In other words, if someone just gave you a list of the positions of the atoms and nothing else, would you be able to figure out which atoms belonged to which half, without seeing a picture of the molecule? If so, how would you do it? If you need information about the bonds, then there's no way a program could do it from the sample input file you provided, because it only contains positions. -- Greg -- https://mail.python.org/mailman/listinfo/python-list
