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Duplicate rows in dataset 0052 #245

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Merged
f-kretschmer merged 5 commits into from
Jul 9, 2026
Merged

Duplicate rows in dataset 0052 #245

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9b99c8a
remove duplicate rows for 0052 (#241)
f-kretschmer Jul 9, 2026
a3c93b9
re-evaluate doublets for 0052 (#241)
f-kretschmer Jul 9, 2026
8d05e9c
cleanup "potential duplicate" (#241)
f-kretschmer Jul 9, 2026
1776f9e
Preprocessing 0052
actions-user Jul 9, 2026
7374b9e
cleaning
f-kretschmer Jul 9, 2026
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33 changes: 0 additions & 33 deletions processed_data/0052/0052_descriptors_canonical_success.tsv
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9 changes: 0 additions & 9 deletions processed_data/0052/0052_descriptors_isomeric_success.tsv
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34 changes: 0 additions & 34 deletions processed_data/0052/0052_fingerprints_ecfp6_canonical_success.tsv
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Original file line number Diff line number Diff line change
Expand Up @@ -102,37 +102,3 @@ id bits.on
0052_00102 42,77,134,223,245,260,297,335,347,367,402,437,446,460,461,473,481,505,508,513,549,550,570,573,574,619,650,661,666,683,729,744,748,778,812,899,936,945,948,968,973,978,980,1016,1019
0052_00103 4,20,69,95,124,134,141,148,153,158,201,226,257,304,347,353,362,487,508,515,517,549,550,551,557,578,626,640,644,666,705,712,727,735,778,825,850,858,931,948,968,990,999
0052_00104 96,119,123,134,143,201,220,245,272,328,330,353,356,383,400,418,487,508,515,519,550,563,570,592,605,626,640,654,683,714,787,821,827,948,964,968,993
0052_00105 15,17,20,23,25,35,40,73,89,112,120,134,151,182,211,212,317,328,335,337,347,353,387,396,397,415,444,461,508,511,515,534,540,552,576,592,606,626,640,648,664,676,681,727,750,752,759,762,783,831,833,836,841,850,894,897,928,947,968,1011,1019
0052_00106 89,562,626,719,936,962
0052_00107 20,44,134,138,158,191,235,369,387,487,508,550,577,590,638,700,701,708,727,790,810,843,897,898,917,946,948,968
0052_00108 15,20,89,138,237,280,297,301,387,437,508,523,725,727,762,772,870,892,912,948,963,983
0052_00109 20,94,134,169,211,328,353,396,456,458,508,515,592,626,640,648,660,727,752,897,930,968
0052_00110 15,28,32,34,37,44,53,65,89,102,134,173,191,194,201,212,229,245,266,269,272,287,303,316,323,325,328,353,426,446,448,461,469,507,508,515,531,534,537,563,575,580,594,604,608,626,628,637,640,654,656,657,677,683,701,711,722,741,747,750,752,772,774,775,819,827,829,858,906,917,918,936,941,964,965,968,1009,1012,1022
0052_00111 1,41,67,134,189,205,216,245,246,316,319,337,382,384,405,422,430,461,506,508,524,533,576,582,585,595,662,672,686,806,808,948,968,969,982
0052_00112 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022
0052_00113 20,59,86,94,134,146,167,169,211,236,243,347,353,437,438,447,456,458,508,515,516,537,549,609,626,633,640,705,727,744,746,778,800,897,927,948,962,968,972
0052_00114 134,145,153,226,262,270,281,326,353,369,381,408,476,515,545,550,556,599,601,626,640,666,711,740,786,968
0052_00115 15,28,32,34,37,44,53,65,89,102,134,173,191,194,201,212,229,245,266,269,272,287,303,316,323,325,328,353,426,446,448,461,469,507,508,515,531,534,537,563,575,580,594,604,608,626,628,637,640,654,656,657,677,683,701,711,722,741,747,750,752,772,774,775,819,827,829,858,906,917,918,936,941,964,965,968,1009,1012,1022
0052_00116 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998
0052_00117 59,73,86,101,134,146,201,236,283,334,347,353,487,508,550,586,601,609,626,640,744,781,915,920,968,972
0052_00118 59,86,96,134,146,181,236,283,347,353,408,416,487,508,550,553,609,626,640,675,705,729,746,856,858,929,968,972
0052_00119 1,4,15,17,40,73,85,89,134,164,182,222,328,337,353,387,415,423,444,446,461,511,515,534,540,552,592,606,626,640,648,676,750,752,759,783,831,836,841,850,936,947,968,999,1019
0052_00120 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022
0052_00121 20,29,68,94,134,170,181,226,352,353,456,489,496,508,515,550,626,635,640,657,665,676,727,928,947,968
0052_00122 15,20,21,26,27,73,89,94,120,134,141,147,148,213,226,304,313,347,353,369,371,381,430,476,490,508,515,538,543,547,550,551,570,598,599,600,626,640,675,712,717,719,727,735,737,762,768,777,819,822,825,836,850,855,856,888,910,924,936,940,968
0052_00123 17,50,72,83,123,134,139,142,226,237,239,265,323,335,342,353,361,369,381,393,400,438,476,515,521,550,553,563,616,622,623,626,640,665,676,682,712,775,936,947,958,968,970,983
0052_00124 17,43,72,73,83,89,126,134,139,142,153,170,220,226,237,239,265,277,311,326,327,330,335,336,342,346,347,353,361,369,381,400,435,438,440,461,473,476,507,512,515,521,550,553,562,597,616,622,626,640,660,665,676,677,682,705,719,724,775,787,790,791,905,936,947,961,968,970,974,983
0052_00125 14,15,41,54,134,147,167,192,206,245,274,353,369,397,400,452,461,508,515,544,566,568,569,626,640,743,748,839,845,930,968,1001,1016
0052_00126 12,20,21,94,134,145,153,226,262,270,281,305,353,369,381,457,476,480,508,515,530,550,601,626,640,711,727,740,752,753,786,968
0052_00127 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968
0052_00128 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970
0052_00129 4,20,94,134,163,169,201,226,347,353,454,456,486,508,515,549,550,626,635,640,666,705,727,778,800,856,858,897,948,968,998,999
0052_00130 20,29,37,68,94,134,166,298,330,353,456,508,515,550,626,640,658,676,713,727,866,928,947,955,968
0052_00131 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968
0052_00132 4,20,47,94,133,134,169,236,284,328,347,456,458,508,515,549,626,640,705,727,778,800,822,856,897,948,968
0052_00133 6,20,73,94,101,134,241,283,353,456,487,508,550,626,640,699,708,727,781,919,968
0052_00134 3,13,15,59,67,86,89,121,134,146,153,175,191,195,214,226,236,245,270,281,347,353,363,437,441,452,461,503,508,515,534,550,609,626,634,640,662,705,706,709,746,772,858,860,947,968,972,1022
0052_00135 4,20,71,94,134,153,175,201,203,226,270,278,281,334,347,353,394,408,432,480,508,515,522,549,550,626,640,666,705,706,727,778,858,948,968
0052_00136 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022
0052_00137 15,17,20,23,25,35,40,73,89,112,120,134,151,182,211,212,317,328,335,337,347,353,387,396,397,415,444,461,508,511,515,534,540,552,576,592,606,626,640,648,664,676,681,727,750,752,759,762,783,831,833,836,841,850,894,897,928,947,968,1011,1019
0052_00180 4,15,44,59,73,86,89,128,129,134,146,192,197,200,206,226,236,238,245,260,264,282,292,303,316,334,347,353,362,405,423,444,461,494,508,512,515,534,540,549,550,572,575,609,618,624,626,636,640,656,657,661,683,705,709,778,787,796,904,948,962,968,972,1023
9 changes: 0 additions & 9 deletions processed_data/0052/0052_fingerprints_ecfp6_isomeric_success.tsv
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Original file line number Diff line number Diff line change
Expand Up @@ -31,12 +31,3 @@ id bits.on
0052_00085 29,70,91,134,153,207,237,268,270,319,326,455,487,515,548,550,576,586,588,626,640,676,764,781,792,816,823,914,968,989,1008
0052_00097 6,15,29,73,89,96,134,153,176,184,214,245,248,264,268,270,292,312,319,363,448,455,461,487,508,509,515,522,550,586,588,626,632,640,676,711,732,781,792,906,928,938,968,1012
0052_00103 4,20,69,95,124,134,141,148,153,158,201,226,257,304,347,353,362,487,508,515,517,549,550,551,557,578,626,640,644,666,705,712,727,735,778,825,850,858,931,948,968,990,999
0052_00105 15,17,20,23,40,51,73,86,89,134,151,177,182,206,211,212,227,231,322,328,337,347,353,387,396,415,444,453,461,508,511,515,534,540,552,564,579,592,602,606,626,640,648,676,727,750,752,759,761,762,888,894,897,920,941,947,968,1011,1019
0052_00108 15,20,49,89,138,203,237,280,297,387,396,437,508,674,704,725,727,772,892,912,948,983
0052_00112 15,17,39,40,73,89,129,134,182,226,228,231,252,331,337,353,365,367,369,381,415,444,461,465,476,503,511,515,534,540,550,552,564,594,626,640,667,676,719,726,728,750,759,888,936,947,951,968,1019
0052_00119 15,17,39,40,73,89,134,182,231,252,328,337,353,367,387,415,444,461,465,511,515,534,540,552,564,592,606,626,640,648,667,676,698,719,726,728,750,752,759,888,936,941,947,968,1008,1019
0052_00122 15,20,21,26,39,66,73,89,94,97,134,141,147,148,161,187,193,209,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,588,595,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,1015
0052_00124 17,43,72,83,85,89,126,134,139,142,153,168,197,200,216,220,226,229,237,239,265,277,300,311,323,326,335,336,342,347,353,361,369,381,400,438,440,442,461,476,493,507,515,521,533,550,553,557,562,616,622,626,640,665,676,677,682,703,705,719,743,765,775,936,947,948,968,970,974,983
0052_00131 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968
0052_00136 3,15,17,40,73,89,129,134,182,214,226,228,231,259,288,337,353,369,371,381,394,413,415,444,461,476,494,503,511,515,534,540,550,552,564,588,594,626,640,676,750,759,888,904,936,947,951,968,1019
0052_00137 15,17,20,23,32,34,40,73,86,89,134,151,182,211,212,227,242,280,322,328,337,347,353,361,387,396,410,415,444,461,472,485,508,511,515,534,540,552,579,581,592,626,640,648,676,693,718,727,750,752,759,762,894,897,947,961,968,1011,1019
34 changes: 0 additions & 34 deletions processed_data/0052/0052_fingerprints_maccs_canonical_success.tsv
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Original file line number Diff line number Diff line change
Expand Up @@ -102,37 +102,3 @@ id bits.on
0052_00102 57,62,72,89,93,98,105,113,125,126,127,137,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165
0052_00103 72,89,93,99,113,125,126,127,131,132,136,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165
0052_00104 53,89,105,113,125,127,131,136,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165
0052_00105 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0052_00106 53,54,72,89,127,131,139,140,143,146,150,152,157,159,163,164,165
0052_00107 49,65,75,85,93,97,98,121,122,123,137,148,154,157,158,159,160,161,162,163,164,165
0052_00108 30,49,74,75,83,85,86,93,95,96,100,108,111,112,115,116,118,121,122,123,137,147,148,149,150,153,154,156,157,158,159,160,161,164,165
0052_00109 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0052_00110 53,54,57,72,89,98,105,109,113,120,123,125,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,157,159,162,163,164,165
0052_00111 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165
0052_00112 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0052_00113 39,40,48,55,58,60,61,67,69,72,73,88,89,93,102,106,112,113,123,124,126,127,130,131,136,139,140,143,144,146,148,150,152,154,157,159,160,162,163,164,165
0052_00114 54,72,82,91,104,109,113,127,131,132,139,143,144,146,147,150,152,153,155,157,159,162,163,164,165
0052_00115 53,54,57,72,89,98,105,109,113,120,123,125,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,157,159,162,163,164,165
0052_00116 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0052_00117 39,40,48,53,55,58,60,61,67,69,72,73,88,89,102,106,112,113,124,126,127,130,131,136,139,140,143,144,146,148,150,152,157,159,162,163,164,165
0052_00118 39,40,48,55,58,60,61,67,69,72,73,88,102,106,112,113,124,126,127,130,131,136,139,140,143,144,146,148,150,152,157,159,162,163,164,165
0052_00119 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0052_00120 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0052_00121 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0052_00122 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0052_00123 49,53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0052_00124 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165
0052_00125 54,57,72,89,98,105,113,123,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0052_00126 54,72,90,91,104,113,123,127,131,132,139,140,143,144,146,147,150,152,154,155,157,159,162,163,164,165
0052_00127 54,82,92,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165
0052_00128 104,113,123,127,131,132,139,143,146,152,154,155,157,159,162,163,164,165
0052_00129 72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165
0052_00130 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0052_00131 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0052_00132 72,89,93,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165
0052_00133 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0052_00134 39,40,48,55,57,58,60,61,67,69,72,73,83,88,96,102,106,112,113,123,124,126,127,128,129,130,131,132,136,137,139,140,143,144,146,147,148,150,152,154,155,157,159,162,163,164,165
0052_00135 72,93,104,113,123,126,127,131,132,139,140,143,144,146,150,152,154,155,157,159,160,162,163,164,165
0052_00136 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0052_00137 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0052_00180 39,40,48,55,57,58,60,61,62,67,69,72,73,88,89,91,93,98,102,105,106,112,113,124,125,126,127,130,131,132,136,137,139,140,143,144,145,146,148,150,152,154,157,159,160,162,163,164,165
9 changes: 0 additions & 9 deletions processed_data/0052/0052_fingerprints_maccs_isomeric_success.tsv
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -31,12 +31,3 @@ id bits.on
0052_00085 82,90,91,109,113,125,127,129,131,138,139,140,143,145,146,152,153,155,157,159,162,163,164,165
0052_00097 57,83,91,96,109,113,123,125,127,128,129,131,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165
0052_00103 72,89,93,99,113,125,126,127,131,132,136,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165
0052_00105 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0052_00108 30,49,74,75,83,85,86,93,95,96,100,108,111,112,115,116,118,121,122,123,137,147,148,149,150,153,154,156,157,158,159,160,161,164,165
0052_00112 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0052_00119 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0052_00122 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0052_00124 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165
0052_00131 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0052_00136 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165
0052_00137 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
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