morph-data / chembl3d_max100 /processed /preprocessing_summary.json
maltefranke's picture
Add processed QM9, GEOM-Drugs, and ChEMBL3D caches
95a876e verified
Raw History Blame Contribute Delete
9.03 kB
{
"source_root": "/cluster/project/krause/frankem/morph-chem/data/chembl3d",
"source_files": {
"train": {
"bytes": 11757838336,
"mtime_ns": 1790352958753653000
},
"val": {
"bytes": 1470447616,
"mtime_ns": 1790353794601321000
},
"test": {
"bytes": 1470939136,
"mtime_ns": 1790354162561484000
}
},
"max_total_atoms": 100,
"includes_hydrogens": true,
"status": "ready",
"job_id": "15251657",
"molecules": {
"train": 1474008,
"val": 184295,
"test": 184242
},
"splits": {
"train": {
"source_molecules": 1479308,
"retained": 1474008,
"excluded": 5300,
"retained_fraction": 0.9964172437382884,
"source_atom_counts": {
"8": 7,
"9": 22,
"10": 51,
"11": 85,
"12": 172,
"13": 243,
"14": 415,
"15": 603,
"16": 801,
"17": 1075,
"18": 1456,
"19": 1804,
"20": 2377,
"21": 2977,
"22": 3650,
"23": 4515,
"24": 5621,
"25": 6878,
"26": 8717,
"27": 10236,
"28": 12554,
"29": 14142,
"30": 16602,
"31": 18875,
"32": 21507,
"33": 23767,
"34": 26252,
"35": 29048,
"36": 31408,
"37": 33544,
"38": 36596,
"39": 38241,
"40": 40514,
"41": 42140,
"42": 44141,
"43": 45739,
"44": 47500,
"45": 47661,
"46": 47696,
"47": 48211,
"48": 47709,
"49": 46522,
"50": 45039,
"51": 43216,
"52": 41681,
"53": 40121,
"54": 38394,
"55": 36384,
"56": 34992,
"57": 32890,
"58": 30759,
"59": 28679,
"60": 26856,
"61": 24668,
"62": 23412,
"63": 20920,
"64": 19404,
"65": 17699,
"66": 16110,
"67": 14391,
"68": 13341,
"69": 12050,
"70": 10991,
"71": 9647,
"72": 8882,
"73": 7659,
"74": 6992,
"75": 6117,
"76": 5625,
"77": 5026,
"78": 4502,
"79": 3929,
"80": 3831,
"81": 3327,
"82": 2888,
"83": 2633,
"84": 2345,
"85": 1955,
"86": 1901,
"87": 1605,
"88": 1515,
"89": 1363,
"90": 1195,
"91": 1063,
"92": 968,
"93": 879,
"94": 799,
"95": 665,
"96": 661,
"97": 612,
"98": 519,
"99": 404,
"100": 430,
"101": 371,
"102": 407,
"103": 339,
"104": 300,
"105": 298,
"106": 305,
"107": 247,
"108": 274,
"109": 260,
"110": 276,
"111": 256,
"112": 284,
"113": 227,
"114": 217,
"115": 177,
"116": 170,
"117": 142,
"118": 109,
"119": 90,
"120": 82,
"121": 66,
"122": 53,
"123": 35,
"124": 41,
"125": 25,
"126": 28,
"127": 23,
"128": 15,
"129": 20,
"130": 25,
"131": 23,
"132": 22,
"133": 19,
"134": 15,
"135": 15,
"136": 12,
"137": 11,
"138": 11,
"139": 6,
"140": 3,
"141": 1
},
"max_retained_atoms": 100
},
"val": {
"source_molecules": 184947,
"retained": 184295,
"excluded": 652,
"retained_fraction": 0.9964746657150427,
"source_atom_counts": {
"8": 1,
"9": 2,
"10": 6,
"11": 10,
"12": 25,
"13": 30,
"14": 50,
"15": 71,
"16": 93,
"17": 129,
"18": 173,
"19": 230,
"20": 278,
"21": 369,
"22": 463,
"23": 571,
"24": 701,
"25": 884,
"26": 1066,
"27": 1226,
"28": 1569,
"29": 1780,
"30": 2072,
"31": 2317,
"32": 2665,
"33": 2942,
"34": 3315,
"35": 3587,
"36": 3927,
"37": 4179,
"38": 4556,
"39": 4769,
"40": 5008,
"41": 5255,
"42": 5584,
"43": 5762,
"44": 5863,
"45": 6016,
"46": 5933,
"47": 6088,
"48": 6008,
"49": 5803,
"50": 5656,
"51": 5392,
"52": 5175,
"53": 5058,
"54": 4813,
"55": 4561,
"56": 4355,
"57": 4115,
"58": 3860,
"59": 3601,
"60": 3353,
"61": 3062,
"62": 2916,
"63": 2618,
"64": 2453,
"65": 2202,
"66": 2038,
"67": 1830,
"68": 1684,
"69": 1527,
"70": 1411,
"71": 1196,
"72": 1111,
"73": 987,
"74": 891,
"75": 765,
"76": 674,
"77": 635,
"78": 567,
"79": 492,
"80": 487,
"81": 406,
"82": 359,
"83": 338,
"84": 272,
"85": 238,
"86": 241,
"87": 203,
"88": 186,
"89": 177,
"90": 150,
"91": 131,
"92": 135,
"93": 110,
"94": 88,
"95": 83,
"96": 80,
"97": 75,
"98": 64,
"99": 47,
"100": 51,
"101": 47,
"102": 44,
"103": 44,
"104": 38,
"105": 35,
"106": 43,
"107": 34,
"108": 31,
"109": 36,
"110": 31,
"111": 33,
"112": 33,
"113": 30,
"114": 28,
"115": 22,
"116": 20,
"117": 20,
"118": 12,
"119": 13,
"120": 9,
"121": 10,
"122": 5,
"123": 3,
"124": 4,
"125": 3,
"126": 3,
"127": 3,
"128": 1,
"129": 1,
"130": 3,
"131": 2,
"132": 3,
"133": 2,
"134": 2,
"135": 1,
"136": 1,
"137": 1,
"138": 1
},
"max_retained_atoms": 100
},
"test": {
"source_molecules": 184960,
"retained": 184242,
"excluded": 718,
"retained_fraction": 0.996118079584775,
"source_atom_counts": {
"7": 1,
"8": 2,
"9": 1,
"10": 6,
"11": 10,
"12": 16,
"13": 31,
"14": 46,
"15": 70,
"16": 91,
"17": 140,
"18": 199,
"19": 224,
"20": 300,
"21": 376,
"22": 472,
"23": 555,
"24": 687,
"25": 879,
"26": 1104,
"27": 1253,
"28": 1611,
"29": 1772,
"30": 2050,
"31": 2340,
"32": 2617,
"33": 2975,
"34": 3281,
"35": 3631,
"36": 3928,
"37": 4199,
"38": 4558,
"39": 4846,
"40": 5064,
"41": 5223,
"42": 5520,
"43": 5739,
"44": 6003,
"45": 5937,
"46": 5972,
"47": 6088,
"48": 5902,
"49": 5800,
"50": 5637,
"51": 5403,
"52": 5155,
"53": 5029,
"54": 4803,
"55": 4531,
"56": 4398,
"57": 4075,
"58": 3840,
"59": 3572,
"60": 3402,
"61": 3092,
"62": 2933,
"63": 2617,
"64": 2443,
"65": 2183,
"66": 2018,
"67": 1815,
"68": 1653,
"69": 1508,
"70": 1366,
"71": 1214,
"72": 1103,
"73": 947,
"74": 851,
"75": 768,
"76": 716,
"77": 616,
"78": 582,
"79": 486,
"80": 485,
"81": 405,
"82": 368,
"83": 321,
"84": 301,
"85": 253,
"86": 245,
"87": 199,
"88": 187,
"89": 167,
"90": 158,
"91": 132,
"92": 128,
"93": 112,
"94": 91,
"95": 82,
"96": 88,
"97": 79,
"98": 63,
"99": 52,
"100": 51,
"101": 48,
"102": 58,
"103": 49,
"104": 41,
"105": 41,
"106": 41,
"107": 30,
"108": 38,
"109": 32,
"110": 33,
"111": 32,
"112": 35,
"113": 28,
"114": 26,
"115": 27,
"116": 20,
"117": 19,
"118": 14,
"119": 11,
"120": 14,
"121": 11,
"122": 10,
"123": 5,
"124": 6,
"125": 3,
"126": 4,
"127": 3,
"128": 4,
"129": 3,
"130": 4,
"131": 4,
"132": 4,
"133": 3,
"134": 2,
"135": 3,
"136": 3,
"137": 2,
"138": 2,
"139": 2,
"140": 1,
"141": 1,
"142": 1
},
"max_retained_atoms": 100
}
},
"coordinate_std_A": 2.707319498062134
}