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Add dataset dataset_06 (#169)
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* added dataset dataset_06

* Preprocessing draft_01362

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

* [no ci] set IDs for newly submitted datasets: 0413; previously draft_01362

---------

Co-authored-by: Gregorio Peron, Jan Hošek , Sangeeta Rajbhandary , Deepak Raj Pant , Stefano Dall’Acqua <No Mail provided>
Co-authored-by: Github Actions <[email protected]>
Co-authored-by: Fleming Kretschmer <[email protected]>
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@michaelwitting @actions-user @f-kretschmer
3 people authored Oct 14, 2024
1 parent a00c35a commit f1ef765
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36 changes: 36 additions & 0 deletions processed_data/0413/0413_descriptors_canonical_success.tsv
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36 changes: 36 additions & 0 deletions processed_data/0413/0413_descriptors_isomeric_success.tsv
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36 changes: 36 additions & 0 deletions processed_data/0413/0413_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
0413_00001 15,20,26,88,89,94,171,213,279,318,490,508,570,599,600,626,675,719,727,819,822,836,855,936
0413_00002 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
0413_00003 15,20,21,26,68,73,89,94,133,134,141,147,148,213,226,304,318,347,353,369,371,381,428,430,467,476,490,508,515,550,551,570,598,599,622,626,640,675,678,712,717,721,727,735,737,762,768,819,825,836,850,855,888,936,968,969
0413_00004 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
0413_00005 8,15,16,17,20,21,89,94,134,170,195,220,226,245,269,330,335,347,350,353,361,363,369,381,419,425,435,438,461,473,476,500,508,515,529,550,562,588,591,626,635,640,648,661,676,677,683,713,719,724,727,748,750,753,759,790,798,811,827,872,918,935,936,947,968,970,974,995,996,1006
0413_00006 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
0413_00007 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
0413_00008 15,26,35,89,93,98,128,134,170,210,215,220,245,260,299,311,316,320,326,335,347,350,353,379,435,438,442,459,461,464,473,486,499,500,508,515,550,562,620,626,628,640,661,676,683,687,697,701,719,724,727,733,741,748,780,793,797,798,827,835,863,918,922,936,947,948,968,974,1007
0413_00009 15,26,73,89,97,112,134,148,153,170,183,207,220,223,227,245,256,267,274,311,315,326,327,330,346,347,369,375,435,451,461,462,491,499,508,513,562,602,625,626,660,665,704,708,719,722,729,787,791,802,850,855,858,867,900,915,926,934,936,946,948,968,973,974,979
0413_00010 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
0413_00011 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
0413_00012 15,16,17,21,96,124,134,195,226,245,269,330,335,347,353,361,369,381,419,438,461,468,476,500,508,515,529,549,550,588,626,640,661,676,683,710,720,748,750,759,778,798,811,827,918,935,936,947,948,968,970,996,1006
0413_00013 15,26,93,98,128,134,245,259,260,316,326,335,347,350,353,379,425,438,442,459,461,499,500,505,508,513,515,549,550,620,626,640,661,676,683,697,733,748,778,780,797,798,827,835,918,922,936,947,948,951,968,1007
0413_00014 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
0413_00015 15,16,17,21,42,45,46,77,100,134,139,166,210,223,245,335,350,353,438,446,460,461,499,500,508,513,515,529,550,567,570,573,586,609,619,620,626,640,657,661,676,681,683,690,731,733,748,750,759,780,789,798,823,826,827,884,892,899,918,935,936,947,968,978,991,1002,1006,1016
0413_00016 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
0413_00017 9,15,17,30,35,42,46,77,134,139,159,166,223,226,243,245,262,269,335,353,362,438,446,460,461,499,508,513,515,529,550,554,560,570,573,586,619,620,626,640,646,654,661,676,682,683,698,733,736,748,750,759,766,772,789,823,827,836,892,899,935,936,947,968,978,980,989,991,997,1002,1016
0413_00018 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
0413_00019 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
0413_00020 20,64,101,134,153,166,184,207,220,239,254,260,280,283,299,328,330,347,361,387,419,458,483,489,507,508,510,523,530,537,541,626,640,663,664,698,699,727,744,756,757,762,778,788,800,801,802,847,850,872,885,886,896,901,913,948,988,993,994,1001,1014
0413_00021 4,15,26,42,43,57,83,94,134,151,153,163,167,173,201,226,245,328,341,353,360,362,376,378,379,389,407,434,452,459,461,499,508,515,531,532,542,550,574,588,626,640,654,661,683,748,764,778,827,882,888,922,948,963,966,967,968,980,993
0413_00022 4,7,15,21,96,101,134,145,193,245,249,268,278,335,347,350,367,380,407,419,421,437,438,461,468,487,500,508,515,549,550,551,582,626,683,705,710,725,744,748,778,798,819,827,913,932,936,948,968,987,996
0413_00023 20,26,44,50,52,64,65,92,100,101,134,153,180,186,197,207,233,245,252,255,261,280,297,309,326,328,333,361,368,373,418,419,443,483,499,508,510,530,537,542,626,640,660,663,674,689,698,700,710,715,727,746,756,757,762,774,784,785,802,833,845,847,850,883,884,891,896,909,929,948,1005,1013,1014,1021
0413_00024 20,26,44,50,92,101,134,153,186,197,207,220,232,245,252,254,261,297,299,309,326,328,330,333,368,373,418,443,483,499,508,510,541,542,590,626,640,655,660,674,689,700,727,746,778,784,802,806,833,837,883,885,891,901,948,988,994,1001,1005,1013,1021
0413_00025 20,26,44,50,92,100,101,134,153,186,197,207,220,245,252,261,297,309,326,328,330,333,368,373,418,443,483,499,508,510,542,590,626,640,655,660,674,689,700,710,727,746,778,784,802,806,833,837,883,891,948,988,1005,1013,1021
0413_00026 15,20,23,26,35,43,86,89,94,96,114,132,134,139,145,149,153,169,175,196,197,206,208,210,238,245,251,257,274,298,309,326,350,388,421,435,473,479,487,499,508,550,557,592,597,606,626,642,663,680,698,757,761,762,781,819,850,860,897,898,914,919,924,930,946,948,968,969
0413_00027 15,29,54,57,74,134,192,245,274,400,452,461,479,508,515,534,544,550,561,566,568,592,626,640,676,743,748,759,835,839,927,947,964,968,1001
0413_00028 15,54,57,64,74,134,192,245,260,274,284,293,316,347,400,421,452,461,505,508,515,534,544,549,550,566,568,743,748,778,812,837,839,948,964,968,1001,1004
0413_00029 15,26,73,75,89,109,131,139,144,153,167,169,170,176,178,207,222,230,245,282,285,311,326,327,330,346,347,369,377,390,435,461,503,507,562,575,576,580,626,656,660,698,719,735,772,787,791,812,829,871,936,937,948,974,977,991,1001
0413_00030 15,36,40,42,87,123,134,149,245,260,263,272,278,283,293,316,328,347,353,379,421,442,461,487,496,505,508,515,543,549,550,592,626,640,654,688,706,707,748,768,778,781,782,804,812,827,928,948,968
0413_00031 4,20,42,45,52,74,134,143,153,172,192,203,233,245,274,343,347,400,406,437,452,461,466,508,544,549,550,566,568,657,663,696,698,705,709,746,748,757,762,767,768,774,778,850,867,879,902,948,968,997
0413_00032 15,16,17,36,40,42,134,196,245,263,272,278,283,328,353,379,409,418,438,461,487,508,515,529,543,550,591,592,626,640,654,661,676,683,748,750,759,768,781,827,918,935,947,968,993,1024
0413_00033 4,20,42,52,134,153,173,201,226,245,253,328,332,343,349,353,376,379,434,461,508,515,550,586,588,601,626,640,644,654,661,663,683,696,698,746,748,757,762,764,774,778,827,850,877,882,905,913,919,922,943,948,966,968,993
0413_00034 15,26,36,40,42,43,57,83,94,134,151,167,245,272,278,283,328,341,353,360,362,376,378,379,389,407,409,452,459,461,487,499,508,515,531,532,542,550,574,592,626,640,654,661,683,748,764,768,781,827,882,888,900,922,948,962,963,967,968,980,993
0413_00035 15,20,26,33,56,58,89,115,134,150,187,214,245,249,260,274,281,347,364,454,460,471,473,499,505,525,599,626,674,733,747,762,782,819,836,888,902,916,934,936,948,964,968,975,998,1002
36 changes: 36 additions & 0 deletions processed_data/0413/0413_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
0413_00001 15,20,26,39,89,94,187,193,213,502,508,548,570,599,626,675,719,727,819,855,936,974,976
0413_00002 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
0413_00003 15,20,21,26,39,73,89,94,133,134,141,147,148,187,213,226,304,347,353,369,371,381,394,428,430,433,448,459,467,476,502,508,515,550,551,570,598,599,626,640,675,712,717,727,735,737,762,768,790,799,819,825,850,855,936,968
0413_00004 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
0413_00005 7,15,16,17,20,21,30,37,89,92,94,134,149,195,204,220,226,245,247,269,300,330,335,347,353,361,369,381,419,438,461,476,493,500,508,515,523,529,533,550,557,562,588,591,626,640,648,661,676,677,683,719,727,748,750,759,779,798,799,811,827,865,872,884,918,935,936,947,968,970,974,996,1006
0413_00006 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
0413_00007 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
0413_00008 15,23,26,58,89,93,98,128,134,200,220,241,245,247,260,300,316,320,326,335,337,347,350,353,379,423,438,442,459,461,463,486,493,499,500,508,515,533,550,557,562,564,620,626,640,661,676,683,687,691,697,719,733,748,780,793,797,798,827,835,918,922,927,936,947,948,968,974,1007
0413_00009 9,15,26,85,89,93,100,133,134,148,151,153,176,183,190,193,200,207,210,220,245,269,300,311,326,347,351,375,412,442,461,493,497,499,508,513,554,562,602,626,689,708,719,722,729,743,764,780,784,790,802,850,855,932,934,936,946,948,952,968,973,974,1003
0413_00010 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
0413_00011 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
0413_00012 15,16,17,21,96,124,134,195,226,245,269,330,335,347,353,361,369,381,419,438,461,468,476,500,508,515,529,549,550,588,626,640,661,676,683,710,720,748,750,759,778,798,811,827,918,935,936,947,948,968,970,996,1006
0413_00013 15,26,93,98,128,134,245,259,260,316,326,335,347,350,353,379,425,438,442,459,461,499,500,505,508,513,515,549,550,620,626,640,661,676,683,697,733,748,778,780,797,798,827,835,918,922,936,947,948,951,968,1007
0413_00014 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
0413_00015 15,16,17,21,42,45,46,77,100,134,139,166,210,223,245,335,350,353,438,446,460,461,499,500,508,513,515,529,550,567,570,573,586,609,619,620,626,640,657,661,676,681,683,690,731,733,748,750,759,780,789,798,823,826,827,884,892,899,918,935,936,947,968,978,991,1002,1006,1016
0413_00016 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
0413_00017 9,15,17,30,35,42,46,77,134,139,159,166,223,226,243,245,262,269,335,353,362,438,446,460,461,499,508,513,515,529,550,554,560,570,573,586,619,620,626,640,646,654,661,676,682,683,698,733,736,748,750,759,766,772,789,823,827,836,892,899,935,936,947,968,978,980,989,991,997,1002,1016
0413_00018 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
0413_00019 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
0413_00020 20,64,101,134,153,166,184,207,220,239,254,260,280,283,299,328,330,347,361,387,419,458,483,489,507,508,510,523,530,537,541,626,640,663,664,698,699,727,744,756,757,762,778,788,800,801,802,847,850,872,885,886,896,901,913,948,988,993,994,1001,1014
0413_00021 4,15,26,42,43,57,83,94,134,151,153,163,167,173,201,226,245,328,341,353,360,362,376,378,379,389,407,434,452,459,461,499,508,515,531,532,542,550,574,588,626,640,654,661,683,748,764,778,827,882,888,922,948,963,966,967,968,980,993
0413_00022 4,7,15,21,96,101,134,145,193,245,249,268,278,335,347,350,367,380,407,419,421,437,438,461,468,487,500,508,515,549,550,551,582,626,683,705,710,725,744,748,778,798,819,827,913,932,936,948,968,987,996
0413_00023 20,26,44,50,52,64,65,92,100,101,134,153,180,186,197,207,233,245,252,255,261,280,297,309,326,328,333,361,368,373,418,419,443,483,499,508,510,530,537,542,626,640,660,663,674,689,698,700,710,715,727,746,756,757,762,774,784,785,802,833,845,847,850,883,884,891,896,909,929,948,1005,1013,1014,1021
0413_00024 20,26,44,50,92,101,134,153,186,197,207,220,232,245,252,254,261,297,299,309,326,328,330,333,368,373,418,443,483,499,508,510,541,542,590,626,640,655,660,674,689,700,727,746,778,784,802,806,833,837,883,885,891,901,948,988,994,1001,1005,1013,1021
0413_00025 20,26,44,50,92,100,101,134,153,186,197,207,220,245,252,261,297,309,326,328,330,333,368,373,418,443,483,499,508,510,542,590,626,640,655,660,674,689,700,710,727,746,778,784,802,806,833,837,883,891,948,988,1005,1013,1021
0413_00026 15,20,23,26,43,86,89,94,96,114,134,139,145,149,153,197,210,223,225,235,245,251,274,275,298,309,338,387,388,417,421,422,435,470,473,487,499,508,550,557,588,592,606,626,642,663,698,707,746,756,757,761,762,781,782,787,795,819,850,860,897,898,914,919,938,948,967,968,969
0413_00027 15,29,54,57,74,134,192,245,274,400,452,461,479,508,515,534,544,550,561,566,568,592,626,640,676,743,748,759,835,839,927,947,964,968,1001
0413_00028 15,54,57,64,74,134,192,245,260,274,284,293,316,347,400,421,452,461,505,508,515,534,544,549,550,566,568,743,748,778,812,837,839,948,964,968,1001,1004
0413_00029 15,26,73,75,89,109,131,139,144,153,167,169,170,176,178,207,222,230,245,282,285,311,326,327,330,346,347,369,377,390,435,461,503,507,562,575,576,580,626,656,660,698,719,735,772,787,791,812,829,871,936,937,948,974,977,991,1001
0413_00030 15,36,40,42,87,123,134,149,245,260,263,272,278,283,293,316,328,347,353,379,421,442,461,487,496,505,508,515,543,549,550,592,626,640,654,688,706,707,748,768,778,781,782,804,812,827,928,948,968
0413_00031 4,20,42,45,52,74,134,143,153,172,192,203,233,245,274,343,347,400,406,437,452,461,466,508,544,549,550,566,568,657,663,696,698,705,709,746,748,757,762,767,768,774,778,850,867,879,902,948,968,997
0413_00032 15,16,17,36,40,42,134,196,245,263,272,278,283,328,353,379,409,418,438,461,487,508,515,529,543,550,591,592,626,640,654,661,676,683,748,750,759,768,781,827,918,935,947,968,993,1024
0413_00033 4,20,42,52,134,153,173,201,226,245,253,328,332,343,349,353,376,379,434,461,508,515,550,586,588,601,626,640,644,654,661,663,683,696,698,746,748,757,762,764,774,778,827,850,877,882,905,913,919,922,943,948,966,968,993
0413_00034 15,26,36,40,42,43,57,83,94,134,151,167,245,272,278,283,328,341,353,360,362,376,378,379,389,407,409,452,459,461,487,499,508,515,531,532,542,550,574,592,626,640,654,661,683,748,764,768,781,827,882,888,900,922,948,962,963,967,968,980,993
0413_00035 15,20,24,26,39,56,58,89,99,105,115,134,138,148,200,260,265,274,282,343,364,454,473,499,528,626,634,697,726,731,747,755,762,782,805,819,916,934,936,948,963,964,967,968,1016
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