{
  "source_root": "/cluster/project/krause/frankem/morph-chem/data/chembl3d_max100",
  "includes_hydrogens": false,
  "hydrogen_mode": "implicit",
  "schema_version": 2,
  "source_max_total_atoms": 100,
  "source_files": {
    "train": {
      "bytes": 11692367872,
      "mtime_ns": 1790442832054507000
    },
    "val": {
      "bytes": 1462403072,
      "mtime_ns": 1790442858270392000
    },
    "test": {
      "bytes": 1462042624,
      "mtime_ns": 1790442881846303000
    }
  },
  "status": "ready",
  "job_id": "15416349",
  "molecules": {
    "train": 1474008,
    "val": 184295,
    "test": 184242
  },
  "splits": {
    "train": {
      "source_molecules": 1474008,
      "normalizations": {
        "molecules": 1,
        "charge_atoms": 2,
        "bonds": 0
      },
      "errors": [],
      "retained": 1474008,
      "valid": 1474008,
      "hydrogen_roundtrips": 1474008,
      "heavy_atom_counts": {
        "5": 3,
        "6": 33,
        "7": 173,
        "8": 687,
        "9": 1362,
        "10": 2075,
        "11": 3391,
        "12": 5045,
        "13": 6756,
        "14": 10026,
        "15": 15367,
        "16": 20743,
        "17": 27984,
        "18": 37523,
        "19": 47317,
        "20": 58615,
        "21": 64111,
        "22": 74258,
        "23": 82143,
        "24": 89545,
        "25": 91263,
        "26": 88128,
        "27": 80880,
        "28": 79240,
        "29": 75982,
        "30": 71980,
        "31": 66279,
        "32": 60332,
        "33": 53946,
        "34": 47205,
        "35": 40044,
        "36": 33250,
        "37": 27155,
        "38": 22132,
        "39": 18059,
        "40": 14804,
        "41": 11782,
        "42": 9634,
        "43": 7647,
        "44": 6290,
        "45": 4792,
        "46": 3896,
        "47": 2907,
        "48": 2298,
        "49": 1646,
        "50": 1477,
        "51": 1001,
        "52": 903,
        "53": 567,
        "54": 508,
        "55": 319,
        "56": 219,
        "57": 133,
        "58": 82,
        "59": 39,
        "60": 21,
        "61": 5,
        "62": 6
      },
      "max_heavy_atoms": 62,
      "mean_heavy_atoms": 27.21159383124108
    },
    "val": {
      "source_molecules": 184295,
      "normalizations": {},
      "errors": [],
      "retained": 184295,
      "valid": 184295,
      "hydrogen_roundtrips": 184295,
      "heavy_atom_counts": {
        "6": 3,
        "7": 22,
        "8": 84,
        "9": 160,
        "10": 265,
        "11": 400,
        "12": 645,
        "13": 829,
        "14": 1186,
        "15": 1943,
        "16": 2613,
        "17": 3506,
        "18": 4687,
        "19": 5877,
        "20": 7312,
        "21": 8036,
        "22": 9208,
        "23": 10323,
        "24": 10947,
        "25": 11606,
        "26": 10967,
        "27": 10148,
        "28": 9907,
        "29": 9538,
        "30": 9059,
        "31": 8357,
        "32": 7474,
        "33": 6843,
        "34": 5820,
        "35": 5093,
        "36": 4215,
        "37": 3356,
        "38": 2805,
        "39": 2264,
        "40": 1869,
        "41": 1496,
        "42": 1149,
        "43": 959,
        "44": 763,
        "45": 551,
        "46": 483,
        "47": 365,
        "48": 320,
        "49": 212,
        "50": 173,
        "51": 123,
        "52": 105,
        "53": 70,
        "54": 48,
        "55": 48,
        "56": 28,
        "57": 11,
        "58": 14,
        "59": 2,
        "60": 4,
        "61": 1,
        "62": 3
      },
      "max_heavy_atoms": 62,
      "mean_heavy_atoms": 27.221720610976966
    },
    "test": {
      "source_molecules": 184242,
      "normalizations": {},
      "errors": [],
      "retained": 184242,
      "valid": 184242,
      "hydrogen_roundtrips": 184242,
      "heavy_atom_counts": {
        "5": 2,
        "6": 3,
        "7": 27,
        "8": 80,
        "9": 158,
        "10": 271,
        "11": 423,
        "12": 636,
        "13": 885,
        "14": 1245,
        "15": 1859,
        "16": 2723,
        "17": 3538,
        "18": 4646,
        "19": 5874,
        "20": 7162,
        "21": 7961,
        "22": 9250,
        "23": 10213,
        "24": 11286,
        "25": 11488,
        "26": 11061,
        "27": 10190,
        "28": 10157,
        "29": 9281,
        "30": 8880,
        "31": 8222,
        "32": 7612,
        "33": 6732,
        "34": 5986,
        "35": 5069,
        "36": 4082,
        "37": 3454,
        "38": 2825,
        "39": 2220,
        "40": 1808,
        "41": 1467,
        "42": 1119,
        "43": 988,
        "44": 777,
        "45": 593,
        "46": 499,
        "47": 375,
        "48": 271,
        "49": 210,
        "50": 183,
        "51": 124,
        "52": 104,
        "53": 64,
        "54": 59,
        "55": 32,
        "56": 29,
        "57": 19,
        "58": 9,
        "59": 6,
        "60": 3,
        "61": 2
      },
      "max_heavy_atoms": 61,
      "mean_heavy_atoms": 27.206782384038384
    }
  },
  "coordinate_std_A": 2.5063276290893555
}