cremp_exact_stats.json

{
 "per_file": {
  "4mer": {
   "entities": 17842,
   "conformers": 12205128,
   "rotamers": 34346838,
   "atom_rows": 850930479,
   "atoms_min": 28,
   "atoms_max": 102,
   "atoms_mean": 64.63630758883534,
   "heavy_min": 16,
   "heavy_max": 57,
   "conf_min": 1,
   "conf_max": 12268,
   "conf_mean": 684.0672570339648,
   "conf_median": 508.0,
   "energy_total_ha": [
    -160.32992018,
    -51.29097103
   ],
   "energy_linref_ev": [
    -2.255190729196256,
    3.156041386770599
   ],
   "energy_linref_ev_p01_p99": [
    -0.6084907711413537,
    2.0704798310744503
   ],
   "energy_relative_kcal_max": 5.999994587209298,
   "energy_relative_kcal_p99": 5.959275497434567
  },
  "5mer": {
   "entities": 13644,
   "conformers": 14134609,
   "rotamers": 35114181,
   "atom_rows": 1196562927,
   "atoms_min": 45,
   "atoms_max": 126,
   "atoms_mean": 80.68425681618294,
   "heavy_min": 24,
   "heavy_max": 67,
   "conf_min": 6,
   "conf_max": 8486,
   "conf_mean": 1035.9578569334506,
   "conf_median": 825.0,
   "energy_total_ha": [
    -189.664344,
    -77.69600287
   ],
   "energy_linref_ev": [
    -2.058761439801439,
    1.0325446762045754
   ],
   "energy_linref_ev_p01_p99": [
    -0.9942234926797839,
    0.5484737692384283
   ],
   "energy_relative_kcal_max": 5.999994587209298,
   "energy_relative_kcal_p99": 5.963222532018599
  },
  "6mer": {
   "entities": 4712,
   "conformers": 4921068,
   "rotamers": 13395496,
   "atom_rows": 494881501,
   "atoms_min": 53,
   "atoms_max": 136,
   "atoms_mean": 96.74278438030561,
   "heavy_min": 29,
   "heavy_max": 74,
   "conf_min": 28,
   "conf_max": 5619,
   "conf_mean": 1044.3692699490662,
   "conf_median": 879.0,
   "energy_total_ha": [
    -212.7212135,
    -92.95873214
   ],
   "energy_linref_ev": [
    -2.4124969201180586,
    0.7664794618354706
   ],
   "energy_linref_ev_p01_p99": [
    -1.3957112261139424,
    0.3918158246987099
   ],
   "energy_relative_kcal_max": 5.999994587209298,
   "energy_relative_kcal_p99": 5.9637119894042785
  }
 },
 "total": {
  "entities": 36198,
  "conformers": 31260805,
  "atoms_min": 28,
  "atoms_max": 136,
  "conf_min": 1,
  "conf_max": 12268,
  "conf_mean": 863.6058622023317,
  "energy_linref_ev": [
   -2.4124969201180586,
   3.156041386770599
  ],
  "energy_relative_kcal_max": 5.999994587209298,
  "elements": [
   "H",
   "C",
   "N",
   "O",
   "S"
  ],
  "element_atom_rows_once": {
   "H": 1321858,
   "C": 936332,
   "N": 206502,
   "O": 232683,
   "S": 12574
  }
 }
}