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Add dataset dataset_02 #178

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Oct 14, 2024
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Add dataset dataset_02 #178

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dc8018b
added dataset dataset_02
Oct 13, 2024
ebea16f
Preprocessing draft_01362
actions-user Oct 13, 2024
94117fb
handled missing information; adapted name, dataset comment [no ci]
f-kretschmer Oct 14, 2024
6e17d9b
Merge branch 'master' into new_data_dataset_02
f-kretschmer Oct 14, 2024
a5d3ca3
[no ci] set IDs for newly submitted datasets: 0422; previously draft_…
actions-user Oct 14, 2024
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34 changes: 34 additions & 0 deletions processed_data/0422/0422_descriptors_canonical_success.tsv
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34 changes: 34 additions & 0 deletions processed_data/0422/0422_descriptors_isomeric_success.tsv
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34 changes: 34 additions & 0 deletions processed_data/0422/0422_fingerprints_ecfp6_canonical_success.tsv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,34 @@
id bits.on
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
0422_00002 15,54,73,89,134,153,167,170,192,220,245,274,301,303,311,326,327,330,346,347,353,369,397,400,435,452,461,473,486,508,515,544,562,566,567,568,597,626,640,660,674,705,719,720,724,743,748,787,790,791,810,839,845,905,936,968,974,1001,1016
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
0422_00006 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970
0422_00007 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
0422_00008 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
0422_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
0422_00010 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
0422_00011 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
0422_00012 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
0422_00013 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
0422_00014 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
0422_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
0422_00016 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
0422_00017 4,60,129,134,148,201,226,278,304,347,353,362,508,514,515,549,550,578,626,627,640,666,705,712,735,764,778,825,850,858,881,931,948,968,990,999
0422_00018 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
0422_00019 15,17,44,73,89,129,134,206,226,245,264,282,334,353,362,369,381,405,444,461,476,503,508,515,529,534,540,550,575,624,626,636,637,640,657,661,676,683,735,750,759,796,844,904,947,962,968,979,991
0422_00020 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
0422_00021 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
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
34 changes: 34 additions & 0 deletions processed_data/0422/0422_fingerprints_ecfp6_isomeric_success.tsv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,34 @@
id bits.on
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
0422_00002 15,54,85,89,93,134,153,167,192,197,200,216,220,245,274,300,301,303,311,326,347,351,353,397,400,442,452,461,493,508,515,533,544,557,562,566,567,568,602,626,640,674,689,705,719,743,748,765,810,839,845,936,938,968,974,1001,1012,1016
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
0422_00006 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970
0422_00007 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
0422_00008 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
0422_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
0422_00010 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
0422_00011 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
0422_00012 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
0422_00013 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
0422_00014 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
0422_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
0422_00016 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
0422_00017 4,60,129,134,148,201,226,278,304,347,353,362,508,514,515,549,550,578,626,627,640,666,705,712,735,764,778,825,850,858,881,931,948,968,990,999
0422_00018 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
0422_00019 15,17,44,73,89,129,134,175,226,245,264,279,290,322,334,344,353,369,381,444,446,456,461,476,483,503,508,515,529,532,534,540,550,626,640,661,676,683,735,750,752,759,782,787,796,864,947,962,968,979
0422_00020 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
0422_00021 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
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 15,17,39,57,73,89,96,134,145,231,245,332,334,353,380,413,421,461,475,487,490,491,508,515,529,533,534,550,573,592,596,607,626,640,661,666,668,676,683,735,750,759,831,888,936,947,968
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 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
34 changes: 34 additions & 0 deletions processed_data/0422/0422_fingerprints_maccs_canonical_success.tsv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,34 @@
id bits.on
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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