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* added dataset dataset_02 * Preprocessing draft_01362 * handled missing information; adapted name, dataset comment [no ci] * [no ci] set IDs for newly submitted datasets: 0422; previously draft_01362 --------- Co-authored-by: Vesna Vasić , Uroš Gašić , Dalibor Stanković , Dražen Lušić , Darija Vukić-Lušić , Dušanka Milojković-Opsenica , Živoslav Tešić , Jelena Trifković <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/0422/0422_descriptors_canonical_success.tsv
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processed_data/0422/0422_fingerprints_ecfp6_canonical_success.tsv
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0422_00001 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 | ||
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0422_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 | ||
0422_00004 20,94,129,134,169,456,508,550,620,626,635,640,676,727,733,897,947,966,968,1002 | ||
0422_00005 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 | ||
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0422_00022 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 | ||
0422_00023 15,16,17,33,83,89,114,134,245,256,290,335,353,364,394,435,461,499,508,515,523,529,550,560,620,626,640,661,663,676,683,717,733,750,759,801,826,827,874,918,925,936,947,950,968 | ||
0422_00024 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 | ||
0422_00025 15,17,57,73,89,94,96,107,134,145,192,245,308,321,334,353,380,389,421,461,487,493,508,515,529,534,550,573,592,596,601,604,626,640,661,670,676,683,735,750,759,773,783,831,849,936,947,950,968 | ||
0422_00026 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 | ||
0422_00027 4,9,15,17,30,134,158,159,201,223,226,243,245,335,347,353,438,446,461,508,513,515,529,549,550,554,570,573,626,640,661,662,666,676,683,686,705,707,736,748,750,759,766,772,778,827,858,899,935,936,947,948,968,978,979,997 | ||
0422_00028 9,15,128,134,139,200,223,243,245,259,260,316,335,347,353,425,438,446,461,469,499,505,508,513,515,549,550,554,570,573,619,620,626,640,661,676,683,733,736,748,778,827,899,936,947,948,951,968,978,1016,1017 | ||
0422_00029 9,15,17,96,134,145,200,223,243,245,249,335,353,421,438,446,461,487,508,513,515,529,536,550,554,570,573,619,626,640,661,676,683,736,748,750,759,766,812,827,899,935,947,968,978,987,997 | ||
0422_00030 13,15,17,44,68,73,89,96,134,145,206,245,264,282,334,353,362,380,405,421,461,477,487,508,515,529,534,540,550,575,592,624,626,640,657,661,676,683,735,750,759,796,903,947,962,968,979,991 | ||
0422_00031 15,16,17,26,93,98,134,245,260,326,335,347,350,353,379,438,459,461,481,500,505,508,515,529,549,550,626,640,661,666,676,683,748,750,759,775,778,797,798,812,827,835,918,922,935,936,947,948,968,980,1006,1007 | ||
0422_00032 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 | ||
0422_00033 9,15,17,134,200,223,243,245,260,335,347,353,438,446,461,481,505,508,513,515,529,549,550,554,570,573,619,626,640,661,666,676,683,736,748,750,759,766,778,812,827,899,935,936,947,948,968,978,980,997,1016 |
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processed_data/0422/0422_fingerprints_ecfp6_isomeric_success.tsv
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0422_00001 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 | ||
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0422_00003 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 | ||
0422_00004 20,94,129,134,169,456,508,550,620,626,635,640,676,727,733,897,947,966,968,1002 | ||
0422_00005 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 | ||
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0422_00022 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 | ||
0422_00023 15,16,17,33,83,89,114,134,245,256,290,335,353,364,394,435,461,499,508,515,523,529,550,560,620,626,640,661,663,676,683,717,733,750,759,801,826,827,874,918,925,936,947,950,968 | ||
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0422_00025 15,17,39,57,73,89,96,134,145,231,245,332,334,353,380,413,421,461,475,487,490,491,508,515,529,533,534,550,573,592,596,607,626,640,661,666,668,676,683,735,750,759,831,888,936,947,968 | ||
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0422_00030 15,17,44,58,73,89,96,134,145,245,264,290,322,334,353,380,421,446,456,461,483,487,508,515,529,534,540,550,592,626,640,661,676,683,735,750,752,759,787,796,798,801,864,947,962,968,970,979 | ||
0422_00031 15,16,17,26,93,98,134,245,260,326,335,347,350,353,379,438,459,461,481,500,505,508,515,529,549,550,626,640,661,666,676,683,748,750,759,775,778,797,798,812,827,835,918,922,935,936,947,948,968,980,1006,1007 | ||
0422_00032 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 | ||
0422_00033 9,15,17,134,200,223,243,245,260,335,347,353,438,446,461,481,505,508,513,515,529,549,550,554,570,573,619,626,640,661,666,676,683,736,748,750,759,766,778,812,827,899,935,936,947,948,968,978,980,997,1016 |
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processed_data/0422/0422_fingerprints_maccs_canonical_success.tsv
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0422_00001 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 | ||
0422_00002 53,54,57,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
0422_00003 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 | ||
0422_00004 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 | ||
0422_00005 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 | ||
0422_00006 104,113,123,127,131,132,139,143,146,152,154,155,157,159,162,163,164,165 | ||
0422_00007 72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 | ||
0422_00008 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 | ||
0422_00009 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 | ||
0422_00010 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 | ||
0422_00011 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 | ||
0422_00012 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
0422_00013 72,89,93,99,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 | ||
0422_00014 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 | ||
0422_00015 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 | ||
0422_00016 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 | ||
0422_00017 72,93,99,113,126,127,139,143,144,146,150,152,154,157,159,160,162,163,164,165 | ||
0422_00018 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
0422_00019 53,54,57,62,72,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
0422_00020 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
0422_00021 53,57,62,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 | ||
0422_00022 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 | ||
0422_00023 53,57,62,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
0422_00024 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
0422_00025 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
0422_00026 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 | ||
0422_00027 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 | ||
0422_00028 57,62,89,93,98,105,113,125,126,127,131,137,139,140,143,145,146,152,154,157,159,160,162,163,164,165 | ||
0422_00029 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 | ||
0422_00030 53,57,62,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 | ||
0422_00031 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 | ||
0422_00032 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
0422_00033 53,57,62,89,93,98,105,113,125,126,127,131,137,139,140,143,145,146,152,154,157,159,160,162,163,164,165 |
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