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Merge pull request #125 from f-kretschmer/new_data_bla
Added new dataset 0170
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processed_data/0170/0170_descriptors_canonical_success.tsv
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55 changes: 55 additions & 0 deletions
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processed_data/0170/0170_fingerprints_ecfp6_canonical_success.tsv
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0170_00006 20,26,48,57,62,77,124,140,153,163,167,171,207,221,283,292,306,308,324,347,358,370,430,442,447,463,481,492,497,508,530,542,544,556,565,622,625,626,640,647,648,662,663,692,698,727,748,755,763,778,781,784,826,857,913,918,948,954,994,1019 | ||
0170_00010 15,20,63,68,94,96,116,134,138,139,155,298,401,420,456,487,508,520,550,577,606,616,626,676,725,727,739,915,928,929,931,935,957,966,968,1002 | ||
0170_00012 4,35,50,63,67,89,94,127,132,134,137,139,153,163,175,199,207,244,311,316,319,326,327,330,369,374,405,422,461,524,576,626,631,638,675,680,686,719,720,772,783,791,797,801,814,877,919,924,936,948,963,968,974,982 | ||
0170_00018 5,38,91,130,134,178,223,245,289,293,342,352,371,405,424,453,470,506,508,551,578,580,582,585,640,662,727,747,937,945,968,981 | ||
0170_00033 20,75,96,134,138,153,223,283,353,387,423,487,497,508,519,530,533,550,575,626,640,663,675,696,719,727,786,828,919,935,945,968 | ||
0170_00043 20,94,100,144,153,193,258,298,373,480,504,508,626,727,767,837,948,977 | ||
0170_00056 20,40,138,146,153,270,272,360,387,423,508,516,517,530,575,632,633,643,723,727,762,778,948,960,990 | ||
0170_00059 20,94,153,259,261,341,480,481,488,508,530,563,626,659,698,704,727,752,756,778,833,914,915,976,1020 | ||
0170_00060 15,20,94,96,134,144,225,245,272,371,420,456,487,503,506,508,513,533,542,550,553,591,626,654,662,672,714,727,731,741,786,797,803,866,899,968,983 | ||
0170_00064 6,20,80,94,101,102,106,134,153,220,234,264,326,328,387,393,405,420,456,508,552,580,605,626,640,646,674,685,708,719,727,737,845,948,968 | ||
0170_00071 134,153,245,326,368,372,420,454,479,506,508,582,592,626,660,662,727,771,786,812,837,881,896,937,956,968,981 | ||
0170_00073 6,14,19,44,56,65,89,124,134,139,153,163,172,192,244,281,306,319,369,374,405,415,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,881,887,915,919,936,948,959,960,968,974,975,1015,1017 | ||
0170_00074 20,94,153,185,391,480,497,508,530,556,626,727,752,778,803,976 | ||
0170_00078 62,134,317,344,370,405,422,479,481,486,511,580,662,678,690,691,729,750,787,806,828,887,905,944,960,968,989,1006 | ||
0170_00087 25,96,134,146,188,211,236,265,315,481,487,492,505,508,545,550,551,609,626,699,734,873,887,968 | ||
0170_00098 20,77,88,94,107,117,122,134,153,195,207,281,285,310,338,366,387,389,395,405,479,481,508,516,530,551,602,626,662,668,673,727,739,757,787,866,913,938,965,968,989,999 | ||
0170_00099 15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009 | ||
0170_00121 8,20,89,94,134,153,245,260,264,350,374,386,391,460,473,480,484,488,497,508,530,547,553,556,613,626,662,704,727,728,752,778,803,860,948,976,981,1008 | ||
0170_00124 35,86,141,146,153,207,236,278,292,347,354,390,425,481,508,529,538,559,609,626,652,660,684,704,713,726,812,837,850,917,952,992,1019 | ||
0170_00128 44,48,74,105,134,220,317,366,367,405,406,408,422,479,515,532,596,599,662,686,744,787,795,797,948,968,1018 | ||
0170_00131 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 | ||
0170_00135 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 | ||
0170_00137 10,11,14,20,26,38,64,88,93,94,107,113,134,136,141,152,153,159,199,203,207,231,245,247,261,274,289,297,306,310,321,349,357,374,383,393,405,410,426,461,475,480,481,506,508,511,512,516,518,530,550,580,582,593,602,606,613,615,625,626,635,662,673,676,727,739,752,789,821,860,866,879,887,889,893,897,943,960,968,1017 | ||
0170_00138 20,56,94,107,153,188,207,231,250,278,363,387,480,508,516,523,602,626,673,709,723,727,811,850,881,915,948,992,995,996,1015 | ||
0170_00147 64,67,89,120,129,132,134,139,153,163,168,199,207,244,245,309,311,319,326,327,330,337,369,374,405,422,461,481,486,506,508,524,532,582,615,626,631,638,662,669,680,719,720,783,791,792,797,860,868,876,887,889,919,936,968,974 | ||
0170_00148 4,15,32,64,67,89,120,129,132,134,139,146,163,168,238,244,245,252,269,288,309,319,326,337,369,383,405,422,461,481,486,506,508,524,525,532,539,540,582,598,615,626,631,634,662,669,701,711,719,783,792,797,815,816,860,868,876,887,889,905,908,919,936,952,968,974,979,1009 | ||
0170_00152 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 | ||
0170_00165 59,86,96,134,146,163,166,236,247,272,285,298,347,383,389,479,487,503,508,550,573,592,607,609,626,654,662,678,714,762,786,797,802,896,968,972,984 | ||
0170_00166 67,77,89,132,134,137,139,153,163,168,199,207,244,245,311,317,319,326,327,330,369,374,405,422,436,461,479,486,508,524,544,582,614,626,631,638,662,680,699,704,719,720,783,787,791,797,831,836,866,919,936,963,968,974 | ||
0170_00172 20,77,94,107,111,122,134,153,207,247,281,285,310,319,326,338,366,387,395,405,408,481,508,516,524,530,576,602,626,629,668,673,686,727,739,757,827,913,925,947,948,968,986,989,999 | ||
0170_00178 20,92,94,107,118,141,146,153,207,236,481,508,545,609,626,635,723,727,758,964,1006 | ||
0170_00191 38,67,71,91,134,178,202,205,220,223,245,289,298,306,352,367,368,371,405,455,494,506,508,515,551,553,582,613,648,655,662,663,727,948,950,968,981,1018 | ||
0170_00193 20,104,107,134,153,155,199,257,260,270,272,330,333,347,360,372,383,421,425,479,505,508,515,516,522,541,549,550,591,595,633,654,662,704,727,762,778,786,797,812,813,833,843,896,940,948,960,968 | ||
0170_00195 73,89,153,170,183,254,307,309,311,326,327,330,345,346,347,369,435,461,549,562,626,660,669,719,787,791,936,948,974 | ||
0170_00202 14,20,27,60,134,153,188,231,317,370,405,415,422,443,463,479,486,510,511,516,542,580,640,662,663,691,698,705,750,757,762,764,787,820,828,850,905,935,948,960,968,971,989,1001,1006 | ||
0170_00203 20,94,107,153,167,207,231,247,261,349,383,480,508,512,516,530,536,602,613,626,673,727,739,752,762,797,948,960 | ||
0170_00204 20,94,107,153,167,188,207,231,363,415,508,512,516,523,526,602,613,626,673,727,739,762,797,881,915,948,960,992,995,1015 | ||
0170_00205 20,64,94,96,107,134,153,167,207,272,310,333,347,372,375,383,389,407,479,487,503,508,516,550,602,603,626,654,662,673,714,727,739,762,778,786,797,812,893,896,948,960,968,989,1018 | ||
0170_00206 20,94,128,153,270,272,480,508,516,626,641,724,727,762,871,927,948,960 | ||
0170_00208 20,94,107,134,153,167,207,341,480,508,511,516,522,602,626,673,727,739,742,762,797,902,948,960 | ||
0170_00209 20,39,47,49,94,107,153,167,207,508,516,527,602,623,626,655,673,727,739,762,797,802,842,948,960,987 | ||
0170_00210 20,62,94,96,107,134,145,153,167,207,210,230,251,270,310,407,421,487,508,516,550,558,588,602,626,673,727,739,762,781,797,842,948,960,968,989 | ||
0170_00215 20,94,107,153,167,207,341,353,390,440,481,508,511,516,525,602,626,673,727,739,742,753,762,797,948,960 | ||
0170_00216 20,77,94,107,153,167,180,207,225,231,424,436,458,481,504,508,512,516,602,613,626,637,673,727,739,762,778,797,897,913,948,960 | ||
0170_00217 20,94,107,131,134,153,207,257,259,330,341,382,480,481,505,508,511,626,727,751,756,785,829,999,1008 | ||
0170_00225 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 | ||
0170_00235 38,48,64,88,103,134,245,274,289,394,405,424,449,481,506,508,511,580,582,585,605,609,615,617,640,662,726,821,860,866,887,889,937,943,968 | ||
0170_00236 85,134,268,317,366,385,393,405,408,422,479,486,511,580,581,662,691,741,772,787,796,797,905,968,994 | ||
0170_00265 45,77,92,139,146,153,236,413,481,508,609,626,913 | ||
0170_00273 15,24,54,57,73,89,122,125,132,134,139,153,161,170,173,185,220,245,269,300,311,326,327,330,339,340,346,347,364,369,370,379,435,446,452,461,466,475,492,506,508,524,533,538,555,562,565,569,575,580,582,600,626,649,660,662,671,675,686,692,719,763,784,787,791,806,836,841,850,900,905,915,918,920,930,936,948,954,964,968,974,988,1019 | ||
0170_00274 15,34,54,57,89,122,134,138,139,153,161,173,180,185,220,242,245,260,300,340,342,347,370,379,385,417,446,449,452,453,461,492,506,508,524,533,538,550,555,569,575,580,582,626,636,637,649,657,661,662,663,671,675,692,697,763,771,784,787,791,792,806,812,836,841,850,895,918,920,930,936,942,948,954,964,968,974,989,1019 | ||
0170_00282 134,169,189,245,251,390,403,452,479,506,508,662,663,675,766,837,968,981,997 | ||
0170_00284 32,89,130,134,139,153,163,167,169,199,207,236,245,277,311,326,327,330,369,374,391,434,452,461,506,508,524,569,626,638,657,662,680,719,766,791,806,810,919,936,952,968,974 | ||
0170_00291 98,134,188,206,223,240,245,249,317,405,422,479,506,508,517,532,580,582,654,662,727,778,787,884,950,968,981,984,1012 |
25 changes: 25 additions & 0 deletions
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processed_data/0170/0170_fingerprints_ecfp6_isomeric_success.tsv
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id bits.on | ||
0170_00012 4,35,50,63,67,85,89,94,127,132,134,137,139,145,153,159,175,197,209,212,304,311,316,319,326,351,352,387,390,401,405,422,442,461,524,576,626,631,675,686,710,719,743,772,783,801,804,814,924,936,948,968,974,982 | ||
0170_00073 19,56,65,89,134,139,153,155,159,167,172,197,212,244,319,351,387,401,405,422,436,442,461,481,486,524,525,558,566,580,621,625,626,629,653,658,678,690,711,719,728,755,783,785,791,881,887,915,935,936,948,960,968,974,975,990,1015,1017 | ||
0170_00098 5,20,21,22,56,77,88,94,107,117,134,153,195,207,281,338,366,387,395,405,468,479,481,508,516,530,611,626,655,662,668,727,739,757,787,806,829,866,913,950,968,989 | ||
0170_00099 5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,152,153,163,170,180,182,207,222,228,231,252,261,281,285,290,316,326,351,368,370,391,401,408,420,424,437,480,499,508,530,552,594,602,609,626,664,690,710,726,727,752,753,758,759,772,802,818,860,936,948,949,964,976,999,1009 | ||
0170_00124 35,86,125,141,146,153,207,223,236,278,292,316,347,390,425,481,508,533,538,593,609,626,655,684,701,706,724,743,818,850,882,917,967 | ||
0170_00131 20,94,118,144,145,153,207,270,313,326,360,390,423,467,480,482,502,508,516,530,535,541,554,626,669,681,688,727,752,763,857,888,917,948,977 | ||
0170_00135 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 | ||
0170_00137 10,11,14,20,26,38,56,64,88,93,94,97,107,134,136,141,152,153,159,202,203,207,231,245,261,274,289,297,306,310,321,357,367,374,393,405,410,426,475,480,481,506,508,511,516,518,530,550,580,582,588,593,606,613,615,625,626,635,655,662,676,727,739,752,789,810,821,860,866,879,887,889,893,896,897,943,968,1005,1017 | ||
0170_00147 64,67,85,89,120,129,132,134,139,145,153,159,163,168,197,209,212,245,304,309,311,319,326,337,351,387,390,401,405,422,442,461,481,486,506,508,524,582,615,626,631,662,669,710,719,722,743,783,792,860,868,887,889,936,968,974,1004 | ||
0170_00148 15,48,64,67,89,120,129,132,134,139,145,146,152,163,168,212,245,252,267,269,288,304,309,318,319,337,369,401,405,422,427,461,481,486,506,508,524,525,539,540,547,557,582,615,626,631,662,669,691,711,719,722,741,747,754,769,783,792,816,817,860,868,887,889,936,968,974,979,1004,1009 | ||
0170_00166 67,77,85,89,132,134,137,139,145,153,159,168,197,209,212,245,304,311,315,317,319,326,351,387,390,401,405,422,436,442,461,479,486,508,524,544,582,614,626,631,662,699,704,710,719,743,783,787,804,836,866,936,968,974 | ||
0170_00172 5,20,56,77,94,107,134,153,207,221,247,274,281,319,326,338,366,387,395,405,434,468,481,508,516,524,530,576,626,630,655,668,686,727,739,757,829,913,925,947,948,950,968,986,989 | ||
0170_00178 20,92,94,107,141,146,153,207,236,481,508,514,609,626,671,700,723,727,776,789,964 | ||
0170_00195 34,85,89,114,153,200,229,254,300,311,323,326,347,361,442,461,493,549,562,626,673,703,719,743,916,936,948,974 | ||
0170_00205 20,47,51,64,94,96,107,134,153,207,272,292,303,372,383,389,398,407,479,487,503,508,516,521,550,603,626,654,662,714,727,739,762,778,786,797,812,827,893,896,927,948,960,968,989 | ||
0170_00208 20,56,94,107,134,153,207,263,480,508,511,516,564,626,647,655,672,727,739,762,797,857,948,960,981 | ||
0170_00209 20,39,49,56,61,94,107,153,207,255,500,508,516,527,555,626,647,655,687,727,739,762,797,802,948,960 | ||
0170_00210 20,56,62,94,96,107,134,145,153,207,230,270,421,487,508,516,550,558,588,626,647,655,727,731,739,741,762,797,820,948,950,960,968,978,989,992 | ||
0170_00215 20,56,94,107,153,207,263,279,293,341,353,440,481,508,511,516,626,647,655,727,737,739,762,797,948,960,981 | ||
0170_00216 20,56,77,94,107,153,207,225,231,424,436,458,481,508,516,621,626,647,655,727,734,739,762,764,778,797,862,896,913,948,960,984 | ||
0170_00217 20,94,107,126,134,151,153,207,209,259,295,316,341,382,480,481,508,511,626,727,756,847,917,995,999 | ||
0170_00273 15,22,24,44,57,85,89,125,127,128,134,139,153,173,185,220,245,269,283,291,300,301,303,311,314,326,339,340,347,351,364,379,413,435,442,461,466,475,477,492,506,508,524,533,555,562,565,569,575,582,604,626,638,649,662,666,671,675,687,689,692,708,719,743,763,806,814,824,860,874,900,905,908,915,918,932,936,948,954,964,968,974,980 | ||
0170_00274 15,34,57,89,127,128,134,138,139,153,173,180,185,220,242,245,260,283,300,301,303,314,340,342,347,379,385,413,417,442,449,453,461,475,477,492,506,508,524,533,550,555,569,575,582,626,636,637,638,649,657,662,663,671,675,687,692,697,763,771,792,806,812,814,824,874,895,918,921,932,936,942,948,954,964,968,974,980,989 | ||
0170_00284 85,89,134,139,153,159,167,169,197,212,227,236,245,277,285,311,326,351,361,387,390,401,434,442,452,461,506,508,524,569,626,630,657,662,710,719,743,766,806,936,952,968,974 |
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