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* added dataset ROASMI_05 * Preprocessing draft_23062 * adapted name, dataset comment [no ci] * [no ci] set IDs for newly submitted datasets: 0430; previously draft_23062 --------- Co-authored-by: D. De Paepe, K. Servaes, B. Noten, L. Diels , M. De Loose , B. Van Droogenbroeck, S. Voorspoels <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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processed_data/0430/0430_descriptors_canonical_success.tsv
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processed_data/0430/0430_fingerprints_ecfp6_canonical_success.tsv
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id bits.on | ||
0430_00001 20,94,134,169,211,328,353,396,456,458,508,515,592,626,640,648,660,727,752,897,930,968 | ||
0430_00002 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 | ||
0430_00003 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 | ||
0430_00004 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970 | ||
0430_00005 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 | ||
0430_00006 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 | ||
0430_00007 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 | ||
0430_00008 4,5,15,17,24,26,32,40,42,54,73,78,85,89,106,129,134,168,182,222,226,264,311,330,339,353,369,381,423,444,446,461,467,476,503,507,515,534,540,550,552,570,586,623,626,640,676,678,701,719,728,732,750,759,783,787,825,831,836,837,876,888,936,941,947,968,980,983,998,1005,1015,1022 | ||
0430_00009 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 | ||
0430_00010 4,12,20,21,91,94,134,145,153,175,201,226,270,281,305,337,347,353,408,457,480,508,515,530,549,550,626,640,666,705,706,711,727,752,778,786,858,948,968 | ||
0430_00011 15,16,17,21,35,89,110,118,134,153,170,195,210,215,220,226,245,260,269,311,320,330,335,336,347,350,353,361,369,381,392,399,419,435,438,461,473,476,486,500,508,512,515,529,547,550,555,562,579,588,591,626,640,648,660,661,676,683,719,724,727,734,748,750,753,759,785,787,791,798,811,816,827,863,872,918,935,936,947,948,968,970,974,994,996,1006 | ||
0430_00012 4,20,94,133,134,141,160,177,188,238,284,304,328,347,349,368,469,508,510,515,549,551,626,640,705,727,778,825,850,856,931,948,968 | ||
0430_00013 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 | ||
0430_00014 9,15,30,73,89,128,134,153,159,170,220,223,226,243,245,260,299,311,316,326,327,330,335,346,347,353,359,361,369,381,435,438,446,461,469,473,476,486,508,513,515,550,554,562,570,573,597,626,628,640,660,661,683,687,701,719,724,736,748,772,787,791,793,827,836,882,899,936,968,970,974,978,1017 | ||
0430_00015 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 | ||
0430_00016 13,15,35,44,68,73,89,126,128,129,134,153,154,170,173,200,206,210,215,220,245,260,264,268,269,277,282,311,316,320,326,327,330,334,346,347,353,362,369,400,405,435,461,467,477,486,504,508,515,534,540,550,562,575,608,620,624,626,628,640,651,657,661,676,683,701,719,727,733,734,754,760,770,787,791,793,796,804,827,863,883,936,939,947,948,962,968,974,1023 | ||
0430_00017 15,16,17,21,73,89,118,134,153,170,195,220,226,245,269,311,326,327,330,335,346,347,350,353,361,369,381,419,435,438,461,473,476,500,508,515,529,550,562,588,591,597,626,640,648,660,661,676,683,719,724,748,750,753,759,787,791,798,811,827,872,918,935,936,947,968,970,974,996,1006 | ||
0430_00018 15,16,17,21,73,89,118,134,153,170,195,220,226,245,269,311,326,327,330,335,346,347,350,353,361,369,381,419,435,438,461,473,476,500,508,515,529,550,562,588,591,597,626,640,648,660,661,676,683,719,724,748,750,753,759,787,791,798,811,827,872,918,935,936,947,968,970,974,996,1006 | ||
0430_00019 15,17,57,73,80,89,100,107,129,134,192,226,245,321,334,353,369,381,444,461,476,493,503,508,515,529,534,550,573,596,601,604,626,640,661,670,676,683,735,750,759,783,831,837,849,936,947,950,968,998,1022 | ||
0430_00020 15,16,17,21,89,118,134,153,170,195,220,226,245,269,311,326,327,330,335,347,350,353,361,369,381,419,435,438,461,476,500,508,515,529,550,588,591,597,626,640,648,661,676,683,719,724,741,748,750,753,759,787,791,798,804,811,827,872,918,935,936,947,968,970,974,996,1006 | ||
0430_00021 12,17,20,42,49,73,89,101,121,134,141,153,170,178,220,270,281,282,302,311,326,327,330,339,346,347,353,369,387,435,461,473,508,515,530,550,562,563,580,597,620,626,640,660,676,705,719,724,727,728,733,743,786,787,790,791,805,850,905,936,947,951,954,968,970,974,1020 | ||
0430_00022 9,15,73,89,128,134,139,153,170,200,220,223,243,245,260,299,311,316,326,327,330,335,346,347,353,369,435,438,446,461,469,473,486,499,508,513,515,550,554,562,570,573,597,619,620,626,628,640,660,661,676,683,687,701,719,724,733,736,748,787,791,793,827,882,899,936,947,968,974,978,1016,1017 | ||
0430_00023 15,16,17,21,73,89,118,134,153,170,195,219,220,245,311,326,327,330,335,346,347,350,353,369,395,419,435,438,461,473,499,500,508,515,529,550,562,597,620,626,640,648,660,661,676,683,719,724,733,748,750,753,759,780,787,791,798,827,872,918,935,936,947,968,974,996,1006 | ||
0430_00024 20,23,62,134,151,153,211,219,229,245,328,347,353,389,396,430,442,473,508,515,544,592,626,640,648,727,752,879,897,948,968,994,1011 | ||
0430_00025 15,16,17,21,35,89,134,170,195,210,215,220,226,245,260,269,311,320,330,335,347,350,353,361,369,381,419,435,438,461,464,473,476,481,500,508,515,529,550,562,588,591,626,640,648,661,676,683,719,724,727,748,750,753,759,798,811,827,863,872,918,935,936,947,948,968,970,974,996,1006 | ||
0430_00026 1,20,31,68,94,96,134,166,181,211,217,283,353,456,487,508,550,626,640,675,727,928,968 | ||
0430_00027 15,17,57,73,89,107,129,134,139,192,245,308,321,334,353,389,399,461,493,508,515,529,534,550,573,596,601,604,620,626,640,661,670,676,683,733,735,750,759,783,827,831,849,936,947,950,968 | ||
0430_00028 9,15,17,30,134,159,223,226,243,245,335,353,359,361,369,381,438,446,461,476,508,513,515,529,550,554,570,573,626,640,661,676,683,736,748,750,759,766,772,827,836,899,935,936,947,968,970,978,997 | ||
0430_00029 15,16,17,26,93,134,195,226,245,269,326,335,353,361,369,379,381,438,461,476,500,508,515,527,529,550,626,640,661,676,683,748,750,753,759,797,798,811,827,835,918,922,935,936,947,968,970,1006,1007 | ||
0430_00030 12,17,20,49,101,117,134,141,153,178,216,270,281,282,302,339,353,508,515,530,550,563,620,626,640,657,676,727,733,743,786,911,927,947,951,968,970,1020 | ||
0430_00031 13,15,17,44,68,73,89,129,134,206,245,264,268,269,282,334,353,362,405,461,508,515,529,534,540,550,575,620,624,626,640,657,661,676,683,733,735,750,759,796,827,947,962,968,979,991 | ||
0430_00032 9,15,17,134,139,200,223,243,245,335,353,438,446,461,499,508,513,515,529,550,554,570,573,619,620,626,640,661,676,683,733,736,748,750,759,766,827,899,935,936,947,968,978,997,1016 | ||
0430_00033 4,15,16,17,26,93,134,201,226,245,269,272,316,326,335,347,353,379,438,461,500,508,515,527,529,549,550,626,640,661,662,666,676,683,705,707,748,750,759,778,797,798,811,827,835,858,918,922,935,936,947,948,968,979,1006,1007 | ||
0430_00034 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 | ||
0430_00035 15,16,17,26,93,96,134,145,190,245,249,326,335,350,353,379,407,421,438,459,461,487,500,508,515,529,550,626,640,661,676,683,748,750,759,797,798,827,835,918,922,935,947,968,987,1006,1007 |
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processed_data/0430/0430_fingerprints_ecfp6_isomeric_success.tsv
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id bits.on | ||
0430_00001 20,94,134,169,211,328,353,396,456,458,508,515,592,626,640,648,660,727,752,897,930,968 | ||
0430_00002 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 | ||
0430_00003 15,20,21,26,39,73,89,94,97,134,141,147,148,161,174,187,193,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,589,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,987,1010 | ||
0430_00004 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970 | ||
0430_00005 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 | ||
0430_00006 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 | ||
0430_00007 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 | ||
0430_00008 5,15,17,20,24,39,40,42,54,73,89,106,110,129,134,168,182,226,228,231,314,353,365,369,381,444,461,465,476,503,507,515,519,534,540,550,552,570,580,586,594,623,626,640,642,643,667,676,701,715,717,719,728,732,750,759,787,841,852,888,895,936,941,947,951,968,980,1004,1005,1015 | ||
0430_00009 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 | ||
0430_00010 4,12,20,21,91,94,134,145,153,175,201,226,270,281,305,337,347,353,408,457,480,508,515,530,549,550,626,640,666,705,706,711,727,752,778,786,858,948,968 | ||
0430_00011 15,16,17,21,30,58,89,92,93,134,153,177,195,200,220,226,245,247,260,269,278,279,298,300,321,330,335,337,347,351,353,361,369,381,419,423,438,442,461,471,476,493,500,508,511,515,523,529,533,550,555,557,562,588,591,626,635,640,648,651,661,676,683,691,700,719,748,750,759,785,798,808,811,827,872,918,927,935,936,947,948,968,970,974,994,996,1006,1015 | ||
0430_00012 4,20,94,133,134,141,160,177,188,238,284,304,328,347,349,368,469,508,510,515,549,551,626,640,705,727,778,825,850,856,931,948,968 | ||
0430_00013 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 | ||
0430_00014 9,15,23,30,85,89,93,128,134,153,159,200,216,220,223,226,241,243,245,260,300,311,316,320,326,335,347,351,353,359,361,369,381,438,442,446,461,469,476,486,493,508,513,515,533,550,554,557,562,570,573,602,626,640,661,683,686,687,689,719,736,743,748,772,793,827,836,899,936,968,970,974,978,1017 | ||
0430_00015 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 | ||
0430_00016 13,15,44,58,73,85,89,90,123,128,129,134,153,180,187,200,216,220,241,245,247,260,264,290,300,311,316,320,322,324,326,334,337,347,351,353,418,423,442,445,446,456,461,467,483,486,493,504,508,515,534,540,550,562,590,597,602,620,626,640,661,676,683,691,711,719,720,733,743,747,787,793,796,798,801,817,822,827,864,927,936,947,948,962,968,974,980 | ||
0430_00017 15,16,17,21,30,85,89,92,134,153,195,200,216,220,226,229,245,269,278,300,311,323,326,330,335,347,353,361,369,381,419,438,442,461,476,493,500,508,515,523,529,533,550,557,562,588,591,626,640,648,661,676,683,703,719,743,748,750,759,798,811,827,872,918,935,936,947,968,970,974,996,1006 | ||
0430_00018 15,16,17,21,30,85,89,92,93,134,153,195,200,216,220,226,245,269,278,300,311,326,330,335,347,351,353,361,369,381,419,438,442,461,476,493,500,508,515,523,529,533,550,557,562,588,591,602,626,640,648,661,676,683,689,719,743,748,750,759,798,811,827,872,918,935,936,947,968,970,974,996,1006 | ||
0430_00019 15,17,57,73,89,129,134,145,226,228,231,245,332,334,353,369,381,444,461,476,490,491,503,508,515,529,533,534,550,573,594,596,607,626,640,661,668,676,683,702,735,750,759,831,888,936,947,951,968,997 | ||
0430_00020 4,15,16,17,21,30,67,89,92,134,153,195,220,226,245,269,294,300,311,326,330,335,347,353,361,369,381,382,419,427,438,461,476,493,500,508,515,523,529,533,538,550,567,588,591,615,626,640,648,661,676,683,719,748,750,759,798,807,811,827,872,918,935,936,947,968,970,974,996,1006 | ||
0430_00021 12,17,18,20,49,73,85,89,93,101,121,134,141,153,178,197,200,216,220,270,281,282,300,302,311,326,339,347,351,353,387,442,461,493,508,515,530,533,550,557,562,563,580,602,614,620,626,640,676,689,705,719,727,728,733,743,765,786,805,850,936,947,951,954,968,970,974,1020 | ||
0430_00022 9,15,23,85,89,93,128,134,139,153,200,216,220,223,241,243,245,260,300,311,316,320,326,335,347,351,353,438,442,446,461,469,486,493,499,508,513,515,533,550,554,557,562,570,573,602,619,620,626,640,661,676,683,686,687,689,719,733,736,743,748,793,827,899,936,947,968,974,978,1016,1017 | ||
0430_00023 15,16,17,21,30,85,89,92,93,134,153,200,216,219,220,245,278,300,311,326,330,335,347,350,351,353,395,419,438,442,461,493,499,500,508,515,523,529,533,550,557,562,602,620,626,640,648,661,676,683,689,719,733,743,748,750,759,780,798,827,872,918,935,936,947,968,974,996,1006 | ||
0430_00024 20,23,62,134,151,153,211,219,229,245,328,347,353,389,396,430,442,473,508,515,544,592,626,640,648,727,752,879,897,948,968,994,1011 | ||
0430_00025 15,16,17,21,30,58,89,92,134,195,200,220,226,244,245,247,260,269,300,330,335,337,347,353,361,369,381,419,423,438,461,463,476,493,500,508,515,523,529,533,550,557,562,588,591,626,640,648,661,676,683,691,719,748,750,759,798,811,827,872,918,927,935,936,947,948,968,970,974,996,1006 | ||
0430_00026 1,20,31,68,94,96,134,166,181,211,217,283,353,456,487,508,550,626,640,675,727,928,968 | ||
0430_00027 15,17,39,57,73,89,129,134,145,231,245,332,334,353,413,461,490,491,508,515,529,533,534,550,573,596,607,620,626,640,661,668,676,683,733,735,750,759,827,831,849,888,917,936,947,968 | ||
0430_00028 9,15,17,30,134,159,223,226,243,245,335,353,359,361,369,381,438,446,461,476,508,513,515,529,550,554,570,573,626,640,661,676,683,736,748,750,759,766,772,827,836,899,935,936,947,968,970,978,997 | ||
0430_00029 15,16,17,26,93,134,195,226,245,269,326,335,353,361,369,379,381,438,461,476,500,508,515,527,529,550,626,640,661,676,683,748,750,753,759,797,798,811,827,835,918,922,935,936,947,968,970,1006,1007 | ||
0430_00030 12,17,20,49,101,117,134,141,153,178,216,270,281,282,302,339,353,508,515,530,550,563,620,626,640,657,676,727,733,743,786,911,927,947,951,968,970,1020 | ||
0430_00031 13,15,17,44,68,73,89,129,134,206,245,264,268,269,282,334,353,362,405,461,508,515,529,534,540,550,575,620,624,626,640,657,661,676,683,733,735,750,759,796,827,947,962,968,979,991 | ||
0430_00032 9,15,17,134,139,200,223,243,245,335,353,438,446,461,499,508,513,515,529,550,554,570,573,619,620,626,640,661,676,683,733,736,748,750,759,766,827,899,935,936,947,968,978,997,1016 | ||
0430_00033 4,15,16,17,26,93,134,201,226,245,269,272,316,326,335,347,353,379,438,461,500,508,515,527,529,549,550,626,640,661,662,666,676,683,705,707,748,750,759,778,797,798,811,827,835,858,918,922,935,936,947,948,968,979,1006,1007 | ||
0430_00034 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 | ||
0430_00035 15,16,17,26,93,96,134,145,190,245,249,326,335,350,353,379,407,421,438,459,461,487,500,508,515,529,550,626,640,661,676,683,748,750,759,797,798,827,835,918,922,935,947,968,987,1006,1007 |
36 changes: 36 additions & 0 deletions
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processed_data/0430/0430_fingerprints_maccs_canonical_success.tsv
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