#!/usr/bin/env python "Find PDB entries with more than 50,000 anisotropic B-factors." from __future__ import print_function import sys from gemmi import cif, CifWalk for path in CifWalk(sys.argv[1]): block = cif.read(path).sole_block() anis = block.find_values("_atom_site_anisotrop.id") if len(anis) > 50000: print(block.name, len(anis))