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Merge branch 'master' into new_data_ROASMI_66
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f-kretschmer committed Nov 18, 2024
2 parents 13f52dc + 111c019 commit a7efce1
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37 changes: 37 additions & 0 deletions processed_data/0431/0431_descriptors_canonical_success.tsv

Large diffs are not rendered by default.

18 changes: 18 additions & 0 deletions processed_data/0431/0431_descriptors_isomeric_success.tsv

Large diffs are not rendered by default.

37 changes: 37 additions & 0 deletions processed_data/0431/0431_fingerprints_ecfp6_canonical_success.tsv
Original file line number Diff line number Diff line change
@@ -0,0 +1,37 @@
id bits.on
0431_00001 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
0431_00002 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949
0431_00003 14,20,94,107,118,128,141,145,153,157,186,207,226,231,250,257,270,284,285,366,387,403,427,480,481,508,516,530,566,626,627,635,673,690,692,727,739,757,871,917,927,984,997,1006
0431_00004 20,94,107,113,118,141,153,207,231,250,284,341,440,481,508,530,616,626,635,727,940,976,984
0431_00005 20,51,94,107,118,141,153,174,207,231,250,270,341,360,441,481,504,508,516,552,558,626,635,636,643,679,727,778,789,986
0431_00006 12,19,20,44,56,65,89,94,107,117,118,124,134,139,141,153,163,172,183,192,203,207,231,250,319,333,369,374,405,414,422,436,448,461,464,467,470,481,486,488,508,511,524,525,558,566,580,625,626,629,635,638,671,678,680,690,719,727,728,755,783,791,822,887,919,936,948,955,959,960,968,974,975,980,990
0431_00007 20,89,94,107,113,153,167,207,231,341,349,440,449,481,508,512,516,530,536,602,613,626,673,727,739,762,797,940,948,960
0431_00008 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
0431_00009 20,124,138,153,171,207,272,282,294,347,362,387,423,434,497,508,511,526,536,575,627,640,700,727,776,827,833,888,916,919,948,994,1022
0431_00010 20,62,124,138,153,171,182,207,225,272,306,338,347,387,423,434,497,508,511,526,530,536,575,627,640,700,727,747,827,833,888,915,916,919,948,994
0431_00011 14,20,94,107,118,141,153,156,207,231,247,250,262,451,461,481,494,495,508,626,635,705,727,895,921,948
0431_00012 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
0431_00013 5,20,94,107,118,134,141,153,180,207,231,250,259,341,375,376,441,480,481,490,508,511,516,522,602,626,635,642,657,659,668,673,679,698,727,739,778,825,913,915,916,989
0431_00014 20,57,94,107,118,141,153,199,207,244,266,292,320,347,481,508,512,588,626,635,692,727,757,763,894,954
0431_00015 20,138,153,197,207,301,387,390,434,508,511,526,575,626,627,700,707,727,754,779,831,833,919,932,948
0431_00016 57,153,266,347,378,430,508,540,566,588,600,626,692,700,718,763,833,919,932,948,954,981,994
0431_00017 20,24,32,54,57,89,130,134,139,153,163,165,167,169,193,236,245,256,263,269,277,300,302,311,326,327,330,346,347,364,369,374,376,391,412,434,435,452,461,466,474,475,492,494,506,508,516,524,536,545,555,558,565,569,600,611,626,638,641,657,662,680,692,719,727,762,763,766,773,785,787,791,806,810,900,905,915,919,936,948,952,954,960,968,974
0431_00018 20,138,153,171,207,272,280,347,387,421,423,434,497,508,511,526,560,575,627,700,727,762,827,833,886,888,916,919,948,1019
0431_00019 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948
0431_00020 20,49,124,138,148,153,171,207,272,347,387,390,423,434,497,508,511,526,536,551,563,575,627,640,674,700,727,802,827,833,885,888,916,919,948
0431_00021 20,94,107,141,207,335,481,508,626,727,802,867,948
0431_00022 14,119,134,220,245,298,424,449,454,479,506,508,575,582,649,662,727,837,896,937,948,968,981
0431_00023 15,89,122,134,139,153,173,185,199,220,245,311,326,330,340,370,379,461,506,508,524,533,538,569,575,580,582,626,632,649,662,671,675,782,791,806,836,841,850,918,920,930,936,948,964,968,974,1019
0431_00024 15,20,68,134,211,220,255,305,341,405,432,481,487,490,508,531,550,580,585,605,708,725,727,846,866,911,948,968
0431_00025 20,94,128,153,480,508,516,626,727,802,897,909,927,948,998
0431_00026 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
0431_00027 20,81,116,123,134,170,272,341,385,393,405,432,481,487,508,550,585,725,727,850,880,897,898,922,968
0431_00028 20,31,62,68,83,94,96,107,118,134,141,153,207,211,231,265,279,315,347,387,442,481,487,508,511,550,563,626,635,699,727,748,859,887,968,1001,1022
0431_00029 20,94,107,118,141,153,207,231,250,326,348,481,508,626,635,666,727,776,839
0431_00030 15,54,57,89,122,134,139,153,161,173,185,220,245,266,340,347,370,379,446,452,461,506,508,524,533,538,555,569,575,580,582,584,588,626,649,662,671,675,692,693,743,763,784,791,806,836,841,850,918,920,930,936,948,954,964,968,974,1019
0431_00031 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407,479,481,487,503,508,550,603,626,635,654,662,714,727,762,778,786,797,812,849,893,896,921,951,968,989
0431_00032 20,94,134,160,177,195,252,304,366,387,395,405,445,469,479,508,510,551,611,626,662,727,787,850,968,973
0431_00033 20,94,134,160,177,195,252,304,366,387,395,405,445,469,479,508,510,551,611,626,662,727,787,850,968,973
0431_00034 47,134,195,203,245,270,405,422,481,506,508,552,578,587,604,662,668,686,789,887,899,914,968
0431_00035 20,49,63,88,94,107,144,153,202,207,298,305,355,373,408,480,508,530,601,626,672,727,756,767,802,948
0431_00036 153,326,626,666,700,718,833,916,919,932,948
18 changes: 18 additions & 0 deletions processed_data/0431/0431_fingerprints_ecfp6_isomeric_success.tsv
Original file line number Diff line number Diff line change
@@ -0,0 +1,18 @@
id bits.on
0431_00003 20,56,94,105,107,128,129,141,153,186,207,217,231,257,270,357,365,366,387,480,481,508,516,530,583,626,674,692,706,727,739,757,776,789,812,829,834,871,917,927,947,952,1006
0431_00006 19,20,56,65,89,94,107,134,139,141,153,155,159,172,197,207,212,217,231,261,264,319,333,351,387,398,401,405,422,436,442,461,481,486,508,524,525,558,566,580,625,626,629,653,671,678,684,690,700,719,727,728,755,776,783,789,813,822,840,860,887,905,935,936,938,948,955,960,968,974,975,980,990
0431_00007 20,45,56,94,107,113,153,207,231,341,440,465,481,508,516,530,626,647,655,727,734,739,762,797,893,896,930,940,948,960
0431_00008 20,45,56,94,97,107,153,207,231,261,367,480,508,516,530,626,647,655,727,734,739,752,762,797,893,896,948,960
0431_00010 20,62,124,128,138,153,171,182,207,224,225,272,306,319,347,387,434,437,497,508,511,526,530,575,627,640,700,727,733,747,827,833,915,919,948,994
0431_00012 20,43,56,94,107,153,188,207,231,265,337,363,508,516,626,647,655,721,727,734,739,762,797,881,896,915,948,960,992,1015
0431_00013 5,20,94,107,134,141,153,180,202,207,217,231,259,341,375,376,463,480,481,508,511,516,522,545,602,626,642,659,668,673,698,727,739,771,776,778,789,825,913,915,916,989
0431_00017 20,24,57,66,85,87,89,107,112,134,139,153,159,167,169,173,177,197,212,227,236,245,257,263,269,277,285,300,311,312,326,334,347,351,361,364,374,387,401,402,410,434,442,452,461,474,475,492,506,507,508,516,524,555,565,569,626,630,643,657,662,692,703,719,727,743,762,763,766,790,806,860,874,900,915,925,936,948,952,954,960,964,968,974,980,997
0431_00018 20,128,138,153,171,207,224,272,280,347,387,434,497,508,511,526,575,627,654,700,727,733,762,827,833,886,919,948,993,1019
0431_00020 20,49,124,128,138,148,153,171,191,207,224,272,319,347,387,434,497,508,511,526,551,563,575,627,640,674,700,727,733,802,827,833,885,919,948
0431_00023 15,31,85,89,127,134,139,153,185,220,245,283,301,303,311,314,326,340,379,413,430,442,461,477,506,508,524,533,569,575,582,626,638,649,662,671,675,742,806,814,824,874,918,936,948,964,968,974,980
0431_00026 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
0431_00028 20,31,62,68,94,96,102,107,116,134,141,153,169,207,211,228,265,315,347,387,442,481,487,508,511,550,563,587,626,699,727,776,789,859,887,968,1001
0431_00030 15,57,89,109,127,128,134,139,153,173,185,220,245,266,283,301,303,314,340,347,379,413,442,461,477,506,508,524,533,555,569,575,582,588,626,638,649,662,671,675,687,692,743,763,806,814,816,824,874,918,932,936,948,954,964,968,974,980
0431_00031 19,20,58,64,94,96,107,134,141,153,207,214,269,272,372,383,389,407,479,481,487,503,508,550,603,615,626,654,662,714,727,762,776,778,786,789,797,812,893,896,968,989
0431_00032 20,94,134,160,177,195,252,304,366,387,395,405,445,469,479,508,510,551,611,626,662,727,787,850,968,973
0431_00033 20,94,134,160,177,195,252,304,366,387,395,405,445,469,479,508,510,551,611,626,662,727,787,850,968,973
37 changes: 37 additions & 0 deletions processed_data/0431/0431_fingerprints_maccs_canonical_success.tsv
Original file line number Diff line number Diff line change
@@ -0,0 +1,37 @@
id bits.on
0431_00001 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164
0431_00002 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164
0431_00003 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164
0431_00004 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164
0431_00005 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164
0431_00006 38,49,54,57,61,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,104,105,110,111,115,116,117,120,121,122,123,127,129,131,132,133,135,137,138,139,140,142,143,146,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165
0431_00007 54,84,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,160,161,164
0431_00008 54,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164
0431_00009 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,128,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164
0431_00010 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,128,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164
0431_00011 51,54,60,61,67,73,84,86,88,90,91,93,95,102,104,111,115,116,123,124,131,132,136,139,146,147,148,151,153,154,155,156,157,158,159,160,161,164
0431_00012 54,86,88,90,91,92,93,95,104,108,110,111,115,116,117,123,131,136,139,146,147,149,151,153,154,155,156,157,158,159,160,161,164
0431_00013 25,43,53,54,77,78,84,90,91,95,97,100,104,106,111,118,119,123,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164
0431_00014 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164
0431_00015 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164
0431_00016 29,30,43,48,49,69,74,85,86,90,91,93,95,100,102,106,109,111,112,115,116,122,124,126,130,131,132,138,139,140,141,146,147,148,149,153,155,157,158,159,160,161,164
0431_00017 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165
0431_00018 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164
0431_00019 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164
0431_00020 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,128,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164
0431_00021 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164
0431_00022 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,144,150,151,154,156,159,160,161,162,163,164,165
0431_00023 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165
0431_00024 65,80,84,92,97,98,110,117,121,137,142,144,150,151,154,156,158,160,161,162,163,164,165
0431_00025 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164
0431_00026 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,105,110,115,117,120,121,122,127,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165
0431_00027 65,80,84,92,97,98,110,117,121,137,142,151,154,156,158,161,162,163,164,165
0431_00028 54,84,90,91,95,97,104,111,123,131,132,133,135,136,139,142,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165
0431_00029 53,54,82,84,90,91,95,97,104,109,111,123,131,132,139,146,147,151,153,154,155,156,157,158,159,161,164
0431_00030 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165
0431_00031 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165
0431_00032 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165
0431_00033 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165
0431_00034 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,151,154,156,158,161,162,163,164,165
0431_00035 53,54,66,72,89,90,91,104,112,116,123,131,132,136,139,140,146,152,154,155,157,159,160,164
0431_00036 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164
18 changes: 18 additions & 0 deletions processed_data/0431/0431_fingerprints_maccs_isomeric_success.tsv
Original file line number Diff line number Diff line change
@@ -0,0 +1,18 @@
id bits.on
0431_00003 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164
0431_00006 38,49,54,57,61,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,104,105,110,111,115,116,117,120,121,122,123,127,129,131,132,133,135,137,138,139,140,142,143,146,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165
0431_00007 54,84,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,160,161,164
0431_00008 54,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164
0431_00010 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,128,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164
0431_00012 54,86,88,90,91,92,93,95,104,108,110,111,115,116,117,123,131,136,139,146,147,149,151,153,154,155,156,157,158,159,160,161,164
0431_00013 25,43,53,54,77,78,84,90,91,95,97,100,104,106,111,118,119,123,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164
0431_00017 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165
0431_00018 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164
0431_00020 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,128,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164
0431_00023 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165
0431_00026 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,105,110,115,117,120,121,122,127,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165
0431_00028 54,84,90,91,95,97,104,111,123,131,132,133,135,136,139,142,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165
0431_00030 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165
0431_00031 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165
0431_00032 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165
0431_00033 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165
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