#!/usr/bin/env python import sys from gemmi import cif greeted = set() for path in sys.argv[1:]: try: doc = cif.read_file(path) # copy all the data from mmCIF file block = doc.sole_block() # mmCIF has exactly one block for element in block.find_loop("_atom_site.type_symbol"): if element not in greeted: print("Hello " + element) greeted.add(element) except Exception as e: print("Oops. %s" % e) sys.exit(1)