Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add dataset ST001610 #183

Merged
merged 4 commits into from
Oct 14, 2024
Merged

Add dataset ST001610 #183

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
e5e3a7e
added dataset ST001610
Oct 13, 2024
247d016
Preprocessing draft_23062
actions-user Oct 13, 2024
9f3b83a
Merge branch 'master' into new_data_ST001610
f-kretschmer Oct 14, 2024
f3533d3
[no ci] set IDs for newly submitted datasets: 0395; previously draft_…
actions-user Oct 14, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
68 changes: 68 additions & 0 deletions processed_data/0395/0395_descriptors_canonical_success.tsv
View file
Open in desktop

Large diffs are not rendered by default.

68 changes: 68 additions & 0 deletions processed_data/0395/0395_descriptors_isomeric_success.tsv
View file
Open in desktop

Large diffs are not rendered by default.

68 changes: 68 additions & 0 deletions processed_data/0395/0395_fingerprints_ecfp6_canonical_success.tsv
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,68 @@
id bits.on
0395_00001 20,94,107,134,153,207,341,429,460,480,481,508,511,516,522,602,610,626,673,727,739,926,986
0395_00002 20,93,94,107,118,141,153,207,231,250,259,261,341,441,481,490,508,626,635,642,657,659,679,698,704,727,756,778,833,915
0395_00003 20,77,94,107,118,141,153,185,207,225,231,250,424,436,441,458,481,508,626,635,679,727,778,913,916
0395_00004 15,54,57,79,89,122,134,139,150,153,155,161,167,169,236,245,269,277,300,347,364,434,446,452,461,475,492,506,508,524,555,566,569,582,588,600,612,626,657,662,672,692,763,766,784,787,791,805,806,836,850,900,920,930,936,952,954,964,968,974,1019
0395_00005 20,52,88,94,107,117,118,134,141,151,153,195,207,270,369,387,395,405,479,481,508,626,635,662,727,787,863,866,968,989
0395_00006 15,54,57,64,67,79,89,120,122,129,132,134,139,150,153,161,163,168,245,269,300,309,319,337,347,364,386,405,422,446,452,461,475,481,486,492,506,508,524,530,555,566,582,588,600,609,615,626,631,662,669,671,672,692,763,783,784,787,791,792,823,836,850,860,868,887,889,900,920,930,936,954,964,968,974,1019
0395_00007 16,20,35,57,58,153,158,182,201,266,326,347,358,508,588,626,692,727,763,801,898,954
0395_00008 20,94,107,113,118,141,153,207,231,250,284,341,440,481,508,530,616,626,635,727,940,976,984
0395_00009 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948
0395_00010 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
0395_00011 20,23,26,54,57,89,90,124,134,139,152,153,163,256,266,278,302,319,341,346,347,369,374,384,405,412,422,432,447,461,481,505,508,516,524,553,555,578,588,626,638,652,673,680,692,693,719,726,727,743,763,783,785,791,796,811,820,850,919,936,954,968,974,999,1011
0395_00012 20,83,93,94,107,118,134,141,153,207,480,481,508,511,626,628,635,727
0395_00013 20,57,153,203,207,259,266,292,325,326,347,390,507,508,538,559,588,626,665,692,704,705,727,757,763,771,775,821,844,898,914,936,954,969
0395_00014 18,22,36,54,57,89,148,153,266,347,366,369,399,461,495,508,555,562,588,626,647,692,693,719,743,763,785,786,791,796,936,954,959,974
0395_00015 20,36,54,57,89,148,153,178,192,257,263,266,347,369,451,458,461,474,492,508,516,534,545,555,588,626,647,687,692,693,702,719,727,743,762,763,785,791,796,936,948,954,960,974
0395_00016 4,20,57,94,100,107,114,134,201,207,226,251,347,350,353,390,486,487,508,515,523,549,550,619,626,627,640,647,666,705,727,778,814,858,866,948,968
0395_00017 15,20,32,79,89,94,139,233,237,474,508,590,614,626,662,677,727,772
0395_00018 21,22,77,118,153,346,360,361,424,436,480,481,516,527,700,778,800,869,880,913
0395_00019 207,278,390,508,626,673,684,802,850,893,948
0395_00020 49,64,153,188,207,231,278,325,368,508,802,850,910,943,948,992
0395_00021 20,25,62,94,96,113,134,145,153,270,353,421,481,487,492,508,522,549,550,588,591,626,702,719,727,901,968
0395_00022 20,58,94,115,151,153,166,294,366,508,626,719,727,948,984,994
0395_00023 36,82,89,110,153,166,240,311,324,326,327,330,369,461,481,626,647,671,687,698,719,791,830,894,936,974,1008
0395_00024 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
0395_00025 20,25,62,64,73,89,98,153,154,170,207,210,227,240,242,249,260,283,292,311,312,322,326,327,330,346,347,360,361,366,369,376,385,390,392,400,411,435,439,461,466,467,481,497,508,516,530,556,558,562,576,599,608,626,651,660,662,698,719,724,727,729,734,739,752,755,757,758,778,781,787,791,804,826,850,858,883,918,936,945,948,952,970,974,977,994,1007
0395_00026 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
0395_00027 15,20,89,94,348,405,477,508,509,626,660,677,727,766,825,930,932,936,964,968,1013
0395_00028 134,154,245,308,317,405,422,479,508,509,512,517,582,662,743,755,787,834,866,948,968,984,1013
0395_00029 20,94,508,626,705,719,727,762,948,982
0395_00030 14,20,94,107,118,128,141,145,153,159,207,209,231,242,250,257,270,284,285,299,327,340,366,403,440,480,481,508,516,530,541,552,563,626,627,635,673,690,692,727,739,757,871,915,917,927,984
0395_00031 19,44,54,56,57,65,79,89,121,124,134,139,153,163,165,172,192,256,269,300,302,319,347,364,369,374,405,412,422,436,461,464,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,638,678,680,690,692,719,728,755,763,783,785,791,887,919,936,954,959,960,968,974,975
0395_00032 20,77,88,94,153,480,481,508,626,649,727
0395_00033 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994
0395_00034 20,36,89,153,178,192,257,263,311,326,327,330,369,376,451,461,474,492,508,516,534,545,626,647,671,687,719,727,762,791,936,948,960,974
0395_00035 20,94,107,205,207,390,508,626,727,802,909,948
0395_00036 153,207,288,326,390,474,576,626,779
0395_00037 19,20,24,31,34,46,54,56,57,65,80,86,89,94,100,124,134,139,144,153,159,163,167,171,172,192,204,207,258,262,269,270,298,300,313,317,319,335,347,349,353,360,363,364,366,373,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,504,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,714,719,720,727,728,751,755,763,766,767,770,783,789,791,814,831,837,870,887,889,900,913,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997
0395_00038 26,73,89,139,153,170,291,311,313,326,327,330,346,347,369,435,448,461,499,530,562,565,570,610,626,660,679,719,720,732,770,784,787,791,796,829,861,862,883,936,937,974,978
0395_00039 15,42,89,122,134,139,153,199,228,245,311,326,330,405,452,460,461,465,481,508,523,524,560,596,615,626,632,657,716,765,776,782,791,833,836,850,887,920,928,930,936,952,964,968,974,1019
0395_00040 20,39,94,107,134,153,196,207,312,390,480,508,511,531,626,727,807
0395_00041 15,42,54,57,79,89,122,134,139,150,153,161,228,245,269,300,347,364,405,446,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,632,657,672,692,716,763,765,776,784,787,791,833,836,850,887,900,920,928,930,936,952,954,964,968,974,1019
0395_00042 19,44,56,65,89,124,134,139,153,163,172,192,199,207,311,319,326,327,330,369,374,405,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,887,919,936,959,960,968,974,975
0395_00043 15,64,67,89,120,122,129,132,134,139,153,163,168,199,245,309,311,319,326,330,337,386,405,422,461,481,486,506,508,524,530,582,609,615,626,631,632,662,669,671,782,783,791,792,823,836,850,860,868,887,889,920,930,936,964,968,974,1019
0395_00044 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
0395_00045 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949
0395_00046 13,20,62,94,134,153,175,207,225,231,254,282,283,312,390,399,431,436,480,508,511,556,626,662,727,755,778,779,781,826,948,994
0395_00047 15,16,25,26,57,75,89,104,134,139,148,153,165,214,222,245,255,270,288,292,315,326,345,351,357,399,400,492,499,508,513,566,586,603,626,633,666,676,688,703,757,758,772,780,782,783,815,816,840,911,941,942,948,949,951,968,1022
0395_00048 20,21,94,153,337,480,508,530,626,727,752
0395_00049 20,94,177,234,315,469,508,516,551,626,727,829,850,948
0395_00050 20,27,54,57,89,94,134,153,169,174,212,236,245,256,266,302,331,347,369,374,419,456,461,493,506,508,513,523,524,555,572,588,626,662,680,692,693,718,719,727,743,759,763,766,771,785,791,796,806,826,869,870,919,928,936,954,968,974
0395_00051 20,34,54,57,89,134,139,153,163,219,256,266,302,319,321,341,342,347,369,374,384,405,412,422,432,461,481,508,524,555,567,578,588,626,638,652,665,680,692,693,711,719,727,743,763,783,785,791,796,842,887,919,936,954,968,974
0395_00052 5,10,15,19,20,24,54,56,57,65,89,127,134,139,153,165,167,172,176,192,194,200,240,256,269,300,302,319,336,340,341,347,364,369,374,395,405,422,432,436,461,464,465,467,475,479,481,486,492,508,509,524,525,531,539,555,558,566,569,580,588,599,600,603,625,626,629,633,655,657,678,680,687,690,692,707,717,719,723,727,728,733,755,763,766,783,785,791,793,798,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975
0395_00053 20,50,62,64,74,94,101,111,128,137,141,145,153,154,178,186,207,229,230,231,242,257,270,281,283,295,312,315,343,362,372,390,396,409,447,449,478,479,480,481,508,514,516,530,536,571,585,588,595,626,635,660,692,697,704,727,729,741,752,778,787,826,842,850,864,871,884,914,915,917,927,940,948,953,972,976,980,983,994,1019
0395_00054 54,57,67,77,89,132,134,137,139,153,163,168,244,245,256,266,302,317,319,347,369,374,405,412,422,436,461,479,486,508,524,544,555,582,588,614,626,631,638,662,680,692,693,699,704,719,720,743,763,783,785,787,791,796,797,831,836,866,919,936,954,963,968,974
0395_00055 32,54,57,79,89,130,134,139,150,153,163,165,167,169,236,245,256,269,277,300,302,347,364,369,374,391,412,434,452,461,475,492,506,508,524,555,566,569,588,600,626,638,657,662,672,680,692,719,763,766,785,791,806,810,900,919,936,952,954,968,974
0395_00056 19,20,24,34,46,54,56,57,65,80,86,89,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,313,319,332,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,569,580,588,595,599,600,603,623,625,626,629,678,690,692,705,719,720,727,728,751,755,762,763,766,783,789,791,831,839,870,887,889,900,914,915,917,919,929,936,943,947,948,954,959,960,963,968,974,975,977,997
0395_00057 15,54,57,64,67,79,89,120,121,122,129,132,134,139,153,161,163,168,245,269,300,309,319,337,347,364,386,405,422,446,452,461,481,486,492,506,508,524,525,530,555,566,582,588,600,609,615,626,631,662,669,671,692,763,783,784,787,791,792,823,836,850,860,868,887,889,920,930,936,954,964,968,974,1019
0395_00058 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974
0395_00059 20,44,62,94,134,153,175,207,222,231,254,312,390,476,480,508,511,626,711,727,779,948,994
0395_00060 20,21,62,64,94,118,153,154,177,283,302,312,361,469,481,508,551,556,599,617,626,662,727,755,778,781,826,850,935,948,994
0395_00061 32,54,57,79,89,121,130,134,139,153,163,165,167,169,236,245,256,269,277,300,302,347,364,369,374,391,412,434,452,461,492,506,508,524,525,555,566,569,588,600,626,638,657,662,680,692,719,763,766,785,791,806,810,919,936,952,954,968,974
0395_00062 15,20,28,50,51,62,64,89,94,101,134,153,172,174,203,207,225,228,231,234,245,254,283,302,309,312,328,337,351,390,391,417,428,437,441,454,466,480,481,508,515,519,530,540,626,683,690,717,727,729,732,752,770,776,778,811,826,836,850,854,914,932,936,948,974,976,994
0395_00063 2,20,54,57,63,77,89,153,198,242,266,286,318,339,347,366,369,377,408,461,464,481,492,508,516,555,571,588,594,626,649,692,693,710,719,727,743,763,785,791,796,936,954,974,1006
0395_00064 15,26,35,44,58,60,77,86,89,103,136,138,146,153,161,165,173,175,185,207,222,231,236,243,244,276,285,292,318,326,327,332,343,347,382,401,425,453,455,480,492,495,499,508,515,576,605,609,618,626,655,686,690,724,726,746,758,762,769,772,778,795,802,806,818,836,866,883,917,922,933,936,941,948,951,957,964,971,983,1009,1012
0395_00065 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
0395_00066 44,62,64,105,141,142,153,154,207,263,283,312,326,361,390,411,481,487,556,576,599,626,662,698,724,729,755,778,781,826,850,883,936,948,977,994
0395_00067 20,62,124,138,140,153,171,207,272,283,306,338,347,358,370,387,423,434,497,508,511,526,530,536,556,575,627,640,662,700,727,748,755,778,781,826,827,833,888,916,918,919,948,994
Loading