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Add dataset dataset_11 (#179)
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* added dataset dataset_11

* Preprocessing draft_01362

* handled missing information; adapted name, dataset comment [no ci]

* [no ci] set IDs for newly submitted datasets: 0423; previously draft_01362

---------

Co-authored-by: Younghun Choi, Ji-Ho Lee, Kyunghyun Kim, Hyunsaing Mun, Naree Park , Junho Jeon <No Mail provided>
Co-authored-by: Github Actions <actions@github.com>
Co-authored-by: Fleming Kretschmer <fleming.kretschmer@uni-jena.de>
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@michaelwitting @actions-user @f-kretschmer
3 people authored Oct 14, 2024
1 parent 31b9149 commit dda5bf0
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45 changes: 45 additions & 0 deletions processed_data/0423/0423_descriptors_canonical_success.tsv
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45 changes: 45 additions & 0 deletions processed_data/0423/0423_descriptors_isomeric_success.tsv
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45 changes: 45 additions & 0 deletions processed_data/0423/0423_fingerprints_ecfp6_canonical_success.tsv
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Original file line number Diff line number Diff line change
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id bits.on
0423_00001 20,144,259,290,341,388,418,481,541,599,670,675,713,756,840,934,948
0423_00002 14,20,29,102,114,134,137,138,144,153,158,170,207,238,262,270,272,286,292,353,360,373,404,451,453,461,465,497,508,516,552,570,581,582,621,629,650,657,670,685,706,707,713,748,769,837,847,850,867,881,930,948,968,980,983,989,998,1012
0423_00003 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019
0423_00004 4,15,60,134,153,175,190,233,244,252,340,347,356,400,437,439,450,472,524,549,550,555,622,662,705,709,719,725,744,778,837,838,861,873,889,947,948,968,972,994,1009,1012
0423_00005 12,20,53,69,134,153,166,220,223,249,259,265,270,279,317,360,363,384,405,420,422,423,475,479,486,516,555,565,575,593,623,636,661,662,710,746,787,800,813,821,835,869,909,912,915,937,948,968
0423_00006 133,134,146,149,162,172,178,201,233,236,269,351,400,402,405,417,461,481,508,516,518,532,550,578,586,615,617,716,717,770,773,808,809,862,887,968
0423_00007 9,96,133,134,146,149,162,172,201,236,369,392,405,444,448,461,481,487,508,516,532,550,580,585,605,617,632,670,716,717,733,770,809,842,862,879,887,968,992
0423_00008 4,15,20,25,68,89,110,115,134,146,153,154,175,176,190,194,217,236,237,265,270,289,305,347,371,374,430,446,481,490,500,508,515,516,524,525,549,609,622,691,694,699,700,705,727,756,767,772,778,793,857,863,873,887,902,938,948,964,968,976,994,1004,1023
0423_00009 5,15,20,30,41,58,62,66,89,111,153,160,182,201,207,250,253,266,303,339,347,357,374,382,390,440,461,501,508,516,523,524,530,562,563,585,626,641,647,666,676,677,678,686,687,717,719,727,732,739,745,776,802,804,834,875,891,906,915,936,948,959,964,974,994,1008,1015
0423_00010 4,44,104,134,153,161,164,234,254,270,328,347,368,393,405,415,437,481,503,515,541,549,551,580,613,652,675,678,705,706,713,719,733,744,778,803,819,887,944,948,961,968,987,1000
0423_00011 20,37,51,91,96,134,140,141,146,148,197,230,278,300,347,350,405,407,482,487,503,506,508,516,549,550,596,609,615,626,662,696,727,786,797,842,872,875,948,968,970
0423_00012 20,45,51,53,94,134,153,181,206,207,227,235,260,265,270,278,281,292,295,334,347,390,392,452,480,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,943,948,968,1019
0423_00013 20,22,38,134,153,182,189,220,278,288,314,319,366,367,386,419,480,487,502,508,516,550,596,649,652,670,727,772,781,852,862,897,911,948,968,987,994
0423_00014 9,20,133,134,146,149,162,172,184,201,220,236,260,405,418,461,481,508,515,516,531,532,550,598,613,617,716,717,722,770,809,844,862,887,907,910,916,948,968,988
0423_00015 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012
0423_00016 12,133,134,146,149,162,167,172,188,201,220,236,260,281,337,354,405,461,481,508,513,516,532,550,617,675,716,717,770,809,830,862,887,900,948,968,969,980
0423_00017 15,26,57,68,89,109,130,134,144,153,175,196,209,220,222,237,260,269,336,347,416,421,423,473,487,505,515,520,540,542,549,550,587,626,653,654,670,687,725,747,772,778,781,834,847,855,889,905,921,929,948,968,1010
0423_00018 56,120,134,152,363,405,452,485,543,638,662,744,760,794,913,948,968
0423_00019 47,96,124,134,139,145,204,220,245,249,307,375,421,459,487,508,513,520,524,550,560,572,588,626,638,686,808,943,948,952,968,1000
0423_00020 45,51,53,134,153,181,185,206,207,227,233,235,259,260,265,270,278,281,292,347,349,352,385,390,392,427,430,432,502,516,550,573,583,626,649,691,725,728,761,776,779,790,800,802,812,820,867,915,943,948,957,968,1019
0423_00021 15,26,105,134,144,153,162,176,207,218,222,237,250,259,260,309,347,350,417,505,519,549,550,626,647,666,670,682,687,724,731,757,778,783,788,812,847,855,905,925,929,948,968,980
0423_00022 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019
0423_00023 56,98,134,152,220,341,405,424,437,452,485,528,543,552,587,638,649,662,698,710,713,714,794,833,948,968
0423_00024 25,86,134,168,182,198,220,263,270,276,303,305,319,346,363,367,405,425,428,487,493,524,550,560,711,728,768,773,776,781,808,846,858,876,912,919,948,968,971,985
0423_00025 61,96,134,144,145,153,160,167,207,233,302,315,347,363,373,418,421,430,487,523,550,601,645,647,655,670,685,688,844,847,925,948,968
0423_00026 20,72,94,96,129,134,160,169,241,272,322,335,336,405,456,474,487,508,524,540,543,548,550,603,626,635,652,654,662,714,727,746,759,794,885,897,900,936,947,963,968,1016
0423_00027 1,15,20,35,44,75,96,97,125,134,159,245,254,263,268,272,309,317,341,345,354,366,404,463,481,487,498,508,524,536,550,612,654,690,714,727,742,826,828,833,845,906,968,972,1006
0423_00028 1,2,9,15,20,64,67,89,94,96,98,134,135,137,144,145,150,153,161,162,175,193,207,214,231,250,256,258,305,328,350,373,390,396,416,421,431,463,487,507,508,522,524,550,565,603,626,647,673,678,694,709,720,727,762,772,778,784,787,799,837,863,941,948,953,968,977,994,996
0423_00029 8,19,95,96,100,130,134,155,174,207,245,272,418,432,450,478,487,503,508,524,550,603,654,660,662,710,714,716,780,786,797,802,897,948,965,968,1000
0423_00030 20,83,96,134,205,223,254,268,274,281,334,341,452,465,481,487,508,524,550,554,566,570,612,625,727,833,865,906,968,972,1006
0423_00031 3,15,20,89,108,140,153,175,197,207,212,237,254,263,287,326,347,396,397,415,417,453,473,497,503,508,524,586,595,601,608,626,666,694,727,748,772,778,802,852,922,930,948,954,964,994,1008
0423_00032 10,15,26,35,47,52,71,89,105,130,134,143,144,153,168,170,171,185,189,196,201,206,233,239,244,245,251,256,259,260,265,280,282,286,288,298,313,341,342,347,350,352,382,415,425,430,435,437,461,466,467,488,499,508,523,524,526,530,533,534,538,545,549,580,584,594,618,626,639,651,656,658,670,679,689,696,704,711,713,717,719,744,763,771,776,780,799,812,819,821,852,853,855,863,867,869,883,885,894,895,903,906,916,925,936,937,938,947,948,961,964,970,974,981,987,990,994,1015
0423_00033 9,20,26,134,153,220,389,401,451,487,508,515,545,550,670,686,707,727,745,771,773,781,783,802,852,897,898,942,948,968,983,994,999
0423_00034 13,20,52,60,95,134,153,182,207,220,261,300,308,332,338,347,367,406,407,411,413,480,487,508,549,550,607,670,717,727,781,802,827,832,837,863,896,898,907,948,968,1001
0423_00035 15,26,29,52,60,62,72,96,107,134,153,160,180,190,222,237,241,245,270,272,281,322,335,336,340,365,405,409,421,451,459,470,487,508,524,540,543,548,550,585,603,652,654,658,662,666,687,713,714,718,746,759,772,778,786,794,826,827,855,874,885,889,936,940,948,955,958,963,968,985,994,1016
0423_00036 20,31,38,68,80,81,96,106,134,181,185,211,223,241,251,300,320,331,337,347,356,367,397,405,408,413,420,437,442,486,487,508,510,515,525,530,548,549,550,571,580,610,618,686,705,727,728,732,733,754,758,807,809,814,835,841,850,862,905,909,911,925,948,960,968
0423_00037 35,57,96,134,145,302,374,421,444,468,487,508,550,626,825,843,901,954,968
0423_00038 20,22,75,94,107,115,123,126,134,207,260,263,347,349,350,378,421,505,508,515,517,549,550,577,606,626,647,651,708,727,735,778,802,812,820,822,849,948,962,968,1001
0423_00039 20,62,69,72,78,91,94,96,103,107,114,134,144,153,160,168,207,218,241,242,243,270,272,281,322,326,330,335,336,405,413,434,461,467,470,487,508,524,530,540,543,548,550,603,626,630,652,654,659,662,670,672,714,727,728,746,759,778,794,802,826,830,885,936,948,963,968,994,1016
0423_00040 11,15,20,57,97,102,134,151,177,207,252,347,351,352,367,482,497,502,508,533,596,640,727,755,773,802,948
0423_00041 5,20,96,134,144,145,146,153,182,196,214,217,347,376,379,388,397,405,413,421,425,470,486,487,508,510,550,596,615,617,619,628,669,670,720,727,737,741,763,765,773,800,807,838,846,872,894,948,955,968,979,985,1019
0423_00042 6,57,62,96,134,145,153,207,270,288,293,347,379,421,442,487,502,508,550,571,588,593,621,651,668,669,670,713,766,802,915,938,948,954,968,974
0423_00043 20,31,68,94,96,134,149,154,181,182,211,220,258,278,300,330,367,410,443,446,456,467,487,508,516,523,550,560,587,626,710,727,750,774,781,797,824,913,926,928,948,968
0423_00044 57,62,153,183,271,345,347,430,492,508,525,763,778,789,815,826,948,954,973,994
45 changes: 45 additions & 0 deletions processed_data/0423/0423_fingerprints_ecfp6_isomeric_success.tsv
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Original file line number Diff line number Diff line change
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id bits.on
0423_00001 20,144,259,290,341,388,418,481,541,599,670,675,713,756,840,934,948
0423_00002 14,20,29,102,114,134,137,138,144,153,158,170,207,238,262,270,272,286,292,353,360,373,404,451,453,461,465,497,508,516,552,570,581,582,621,629,650,657,670,685,706,707,713,748,769,837,847,850,867,881,930,948,968,980,983,989,998,1012
0423_00003 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019
0423_00004 4,15,60,134,153,175,190,233,244,252,340,347,356,400,437,439,450,472,524,549,550,555,622,662,705,709,719,725,744,778,837,838,861,873,889,947,948,968,972,994,1009,1012
0423_00005 12,20,53,69,134,153,166,220,223,249,259,265,270,279,317,360,363,384,405,420,422,423,475,479,486,516,555,565,575,593,623,636,661,662,710,746,787,800,813,821,835,869,909,912,915,937,948,968
0423_00006 133,134,146,149,162,172,178,201,233,236,269,351,400,402,405,417,461,481,508,516,518,532,550,578,586,615,617,716,717,770,773,808,809,862,887,968
0423_00007 9,96,133,134,146,149,162,172,201,236,369,392,405,444,448,461,481,487,508,516,532,550,580,585,605,617,632,670,716,717,733,770,809,842,862,879,887,968,992
0423_00008 4,15,20,25,68,89,110,115,134,146,153,154,175,176,190,194,217,236,237,265,270,289,305,347,371,374,430,446,481,490,500,508,515,516,524,525,549,609,622,691,694,699,700,705,727,756,767,772,778,793,857,863,873,887,902,938,948,964,968,976,994,1004,1023
0423_00009 1,15,20,41,62,89,111,115,153,160,168,206,207,218,221,284,299,303,324,345,347,379,390,416,455,461,477,485,498,500,508,516,524,554,562,569,603,606,626,645,662,666,686,687,699,710,719,727,739,776,797,802,810,843,850,866,887,915,936,948,959,964,974,994,1008,1015
0423_00010 4,44,104,134,153,161,164,234,254,270,328,347,368,393,405,415,437,481,503,515,541,549,551,580,613,652,675,678,705,706,713,719,733,744,778,803,819,887,944,948,961,968,987,1000
0423_00011 20,37,51,91,96,134,140,141,146,148,197,230,278,300,347,350,405,407,482,487,503,506,508,516,549,550,596,609,615,626,662,696,727,786,797,842,872,875,948,968,970
0423_00012 20,45,51,53,94,134,153,181,206,207,227,235,260,265,270,278,281,292,295,334,347,390,392,452,480,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,943,948,968,1019
0423_00013 20,22,38,134,153,182,189,220,278,288,314,319,366,367,386,419,480,487,502,508,516,550,596,649,652,670,727,772,781,852,862,897,911,948,968,987,994
0423_00014 9,20,133,134,146,149,162,172,184,201,220,236,260,405,418,461,481,508,515,516,531,532,550,598,613,617,716,717,722,770,809,844,862,887,907,910,916,948,968,988
0423_00015 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012
0423_00016 12,133,134,146,149,162,167,172,188,201,220,236,260,281,337,354,405,461,481,508,513,516,532,550,617,675,716,717,770,809,830,862,887,900,948,968,969,980
0423_00017 15,26,89,109,130,134,144,147,153,209,222,237,260,288,332,347,355,361,421,472,473,487,505,515,540,542,549,550,554,556,588,626,670,687,709,733,747,761,772,778,781,802,808,847,855,856,889,905,948,967,968,1010
0423_00018 56,120,134,152,363,405,452,485,543,638,662,744,760,794,913,948,968
0423_00019 47,96,124,134,139,145,204,220,245,249,307,375,421,459,487,508,513,520,524,550,560,572,588,626,638,686,808,943,948,952,968,1000
0423_00020 45,51,53,134,153,181,185,206,207,227,233,235,259,260,265,270,278,281,292,347,349,352,385,390,392,427,430,432,502,516,550,573,583,626,649,691,725,728,761,776,779,790,800,802,812,820,867,915,943,948,957,968,1019
0423_00021 15,26,105,134,144,153,162,176,207,218,222,237,250,259,260,309,347,350,417,505,519,549,550,626,647,666,670,682,687,724,731,757,778,783,788,812,847,855,905,925,929,948,968,980
0423_00022 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019
0423_00023 56,98,134,152,220,341,405,424,437,452,485,528,543,552,587,638,649,662,698,710,713,714,794,833,948,968
0423_00024 25,86,134,168,182,198,220,263,270,276,303,305,319,346,363,367,405,425,428,487,493,524,550,560,711,728,768,773,776,781,808,846,858,876,912,919,948,968,971,985
0423_00025 61,96,134,144,145,153,160,167,207,233,302,315,347,363,373,418,421,430,487,523,550,601,645,647,655,670,685,688,844,847,925,948,968
0423_00026 20,72,94,96,129,134,160,169,241,272,322,335,336,405,456,474,487,508,524,540,543,548,550,603,626,635,652,654,662,714,727,746,759,794,885,897,900,936,947,963,968,1016
0423_00027 1,15,20,35,44,75,96,97,125,134,159,245,254,263,268,272,309,317,341,345,354,366,404,463,481,487,498,508,524,536,550,612,654,690,714,727,742,826,828,833,845,906,968,972,1006
0423_00028 1,2,9,15,20,64,67,89,94,96,98,134,135,137,144,145,150,153,161,162,175,193,207,214,231,250,256,258,305,328,350,373,390,396,416,421,431,463,487,507,508,522,524,550,565,603,626,647,673,678,694,709,720,727,762,772,778,784,787,799,837,863,941,948,953,968,977,994,996
0423_00029 8,19,95,96,100,130,134,155,174,207,245,272,418,432,450,478,487,503,508,524,550,603,654,660,662,710,714,716,780,786,797,802,897,948,965,968,1000
0423_00030 20,83,96,134,205,223,254,268,274,281,334,341,452,465,481,487,508,524,550,554,566,570,612,625,727,833,865,906,968,972,1006
0423_00031 3,15,20,89,108,140,153,175,197,207,212,237,254,263,287,326,347,396,397,415,417,453,473,497,503,508,524,586,595,601,608,626,666,694,727,748,772,778,802,852,922,930,948,954,964,994,1008
0423_00032 15,24,26,50,52,89,92,103,105,109,118,130,134,144,153,155,165,168,173,174,180,200,211,223,225,237,244,245,249,259,260,272,280,288,298,303,313,327,331,332,347,366,367,380,382,391,393,398,404,406,422,425,430,433,444,461,466,467,468,473,488,493,499,508,533,534,545,548,549,554,557,569,572,579,584,590,597,612,626,639,670,679,696,704,719,723,726,734,776,780,795,819,837,851,852,854,855,867,869,898,906,919,925,936,948,962,963,964,974,983,984,985,987,994,1021
0423_00033 9,20,26,134,153,220,389,401,451,487,508,515,545,550,670,686,707,727,745,771,773,781,783,802,852,897,898,942,948,968,983,994,999
0423_00034 13,20,52,60,95,134,153,182,207,220,261,300,308,332,338,347,367,406,407,411,413,480,487,508,549,550,607,670,717,727,781,802,827,832,837,863,896,898,907,948,968,1001
0423_00035 15,26,29,52,60,62,72,96,107,134,153,160,180,190,222,237,241,245,270,272,281,322,335,336,340,365,405,409,421,451,459,470,487,508,524,540,543,548,550,585,603,652,654,658,662,666,687,713,714,718,746,759,772,778,786,794,826,827,855,874,885,889,936,940,948,955,958,963,968,985,994,1016
0423_00036 20,31,38,68,80,81,96,106,134,181,185,211,223,241,251,300,320,331,337,347,356,367,397,405,408,413,420,437,442,486,487,508,510,515,525,530,548,549,550,571,580,610,618,686,705,727,728,732,733,754,758,807,809,814,835,841,850,862,905,909,911,925,948,960,968
0423_00037 35,57,96,134,145,302,374,421,444,468,487,508,550,626,825,843,901,954,968
0423_00038 20,21,94,107,115,123,126,134,136,207,257,260,307,347,349,350,421,505,508,515,549,550,553,555,577,606,626,647,651,708,727,735,778,802,812,820,849,879,948,968
0423_00039 20,62,63,67,69,71,72,91,94,96,107,114,134,153,160,168,207,241,242,243,270,272,281,299,322,330,335,336,405,413,434,467,470,487,503,508,524,530,540,543,548,550,603,626,652,654,662,670,672,714,727,746,759,778,794,802,826,830,872,877,882,885,910,936,948,963,968,994,1016
0423_00040 11,15,20,57,97,102,134,151,177,207,252,347,351,352,367,482,497,502,508,533,596,640,727,755,773,802,948
0423_00041 5,20,96,134,144,145,146,153,182,196,214,217,347,376,379,388,397,405,413,421,425,470,486,487,508,510,550,596,615,617,619,628,669,670,720,727,737,741,763,765,773,800,807,838,846,872,894,948,955,968,979,985,1019
0423_00042 6,57,62,96,134,145,153,207,270,288,293,347,379,421,442,487,502,508,550,571,588,593,621,651,668,669,670,713,766,802,915,938,948,954,968,974
0423_00043 20,31,68,94,96,134,149,154,181,182,211,220,258,278,300,330,367,410,443,446,456,467,487,508,516,523,550,560,587,626,710,727,750,774,781,797,824,913,926,928,948,968
0423_00044 57,62,153,183,271,345,347,430,492,508,525,763,778,789,815,826,948,954,973,994
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