QR-6

1. Run script over entire PDB.

   phenix.python feature_set.py & (change the pdb_path & sf_path & nprocs)

get the result ------- pdb_filtered.pkl

load the pdb_filetered.pkl file get 80000+ pdb pickle file

each pdb_code.pkl contain the information

 [group_args
   data_type                      : X-RAY DIFFRACTION
   fraction_of_nonH_incomplete    : 0.0
   ligands                        : group_args
   ligand_name_and_num            : Counter()
   number_of_atoms                : 2288
   number_of_atoms_super_sphere   : 4248
   occupancies                    : group_args
   alt_conf_frac                  : 0.0
  alt_loc_dist                   : Counter()
  resolution                     : 4.0
  space_group_symbol             : P 1
  symmetry_ss_bonds              : []
  unit_cell                      : (51.603, 51.675, 51.797, 109.94, 108.48, 110.02)]

2. Populate a mongoDB based on pkl files.

 phenix.python load_mongo.py &

3. Loop over interesting systems and assert that qr.finalize works.