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Add dataset MSMS_pos_WB_HILIC #230

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77fedee
added dataset MSMS_pos_WB_HILIC
Mar 24, 2026
a01ebfe
Merge pull request #233 from michaelwitting/master
f-kretschmer Mar 25, 2026
42746a0
Preprocessing draft_2430
actions-user Mar 25, 2026
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122 changes: 122 additions & 0 deletions processed_data/draft_2430/draft_2430_descriptors_canonical_success.tsv
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16 changes: 16 additions & 0 deletions processed_data/draft_2430/draft_2430_descriptors_isomeric_success.tsv
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122 changes: 122 additions & 0 deletions processed_data/draft_2430/draft_2430_fingerprints_ecfp6_canonical_success.tsv
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16 changes: 16 additions & 0 deletions processed_data/draft_2430/draft_2430_fingerprints_ecfp6_isomeric_success.tsv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,16 @@
id bits.on
draft_2430_00012 20,80,94,153,312,347,441,484,507,508,544,727,762,827,850,886,948,958,989
draft_2430_00022 20,95,119,134,198,220,260,315,343,347,473,506,508,514,516,520,522,542,550,551,566,575,587,686,694,727,737,812,817,850,914,948,968,992
draft_2430_00035 58,130,153,207,256,315,422,474,503,508,516,550,562,729,802,809,850,908,946,948,953
draft_2430_00037 6,15,20,57,68,77,78,81,89,96,111,116,126,134,153,170,209,245,256,260,270,272,278,335,343,357,360,366,372,385,393,405,430,434,454,459,467,473,487,495,501,503,506,508,510,515,516,524,530,534,550,563,567,585,624,679,719,725,727,789,816,829,830,832,843,847,869,897,898,913,922,948,964,967,968,981,996
draft_2430_00042 15,16,20,25,26,109,134,145,148,164,171,211,220,222,237,300,304,484,499,508,526,539,551,576,603,645,652,727,762,801,843,850,881,948,951,1022
draft_2430_00058 15,26,42,48,61,89,115,131,134,179,188,206,278,291,351,389,413,415,417,433,451,475,492,517,580,643,669,706,711,747,760,774,869,877,892,964,967
draft_2430_00061 60,96,129,134,145,278,300,304,421,481,487,491,508,514,550,578,627,741,825,829,850,881,968,1010
draft_2430_00067 15,26,34,57,61,89,97,115,133,134,188,278,306,389,415,417,461,469,475,515,517,566,582,603,628,670,706,724,736,747,752,760,786,892,908,953,956,964,967,974,1009
draft_2430_00079 15,64,79,90,118,134,138,153,172,175,226,233,249,259,270,275,278,281,302,393,405,408,425,444,453,508,524,541,545,550,553,580,603,651,657,661,662,738,747,783,815,854,875,889,891,916,938,945,968,976,989
draft_2430_00081 4,134,148,201,226,304,315,347,353,362,366,515,516,538,549,550,626,640,666,669,705,712,735,778,825,850,858,931,948,968,970,990,999
draft_2430_00087 15,16,73,81,89,93,116,134,183,259,272,298,311,380,385,393,405,419,430,473,487,505,508,524,543,550,568,585,618,630,670,683,700,713,723,725,738,758,850,950,968
draft_2430_00089 15,73,81,89,116,134,175,183,237,272,298,371,380,385,393,405,419,487,524,543,550,585,620,651,666,683,686,725,752,772,928,929,937,948,968
draft_2430_00090 15,24,73,81,89,116,134,138,171,175,187,237,272,280,297,378,380,385,393,405,419,437,487,550,566,585,683,720,725,772,782,823,846,948,949,968,983
draft_2430_00103 15,20,49,89,138,203,237,280,297,387,396,437,508,674,704,725,727,772,892,912,948,983
draft_2430_00113 13,20,31,35,55,68,96,129,134,144,153,180,191,195,211,214,216,223,252,259,266,281,300,309,318,334,336,347,367,381,482,487,508,509,515,516,517,533,540,549,550,577,590,600,606,644,678,686,696,703,715,719,722,725,727,730,762,767,781,850,897,898,925,945,948,955,968,982,1001
122 changes: 122 additions & 0 deletions processed_data/draft_2430/draft_2430_fingerprints_maccs_canonical_success.tsv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,122 @@
id bits.on
draft_2430_00001 108,114,115,116,118,144,147,149,150,152,154,155,160,162,163,164,165
draft_2430_00002 52,57,62,65,75,80,83,92,94,95,96,98,109,110,111,117,118,120,121,122,124,129,132,133,137,142,147,148,153,156,157,158,161,162,163,164,165
draft_2430_00003 75,83,85,86,96,100,111,114,115,116,118,121,122,128,129,137,138,147,148,153,155,158,160,161,165
draft_2430_00004 75,85,86,95,98,100,108,111,114,116,118,121,122,127,128,129,132,137,138,143,147,148,152,153,154,155,158,160,161,163,164,165
draft_2430_00005 62,75,83,85,86,96,100,111,118,121,122,133,135,137,138,147,148,153,156,158,161,162,163,165
draft_2430_00006 41,75,85,86,98,100,111,118,121,122,128,129,137,138,142,147,148,153,155,158,161,163,165
draft_2430_00007 105,125,145,149,160,162,163,165
draft_2430_00008 105,125,145,149,160,162,163,165
draft_2430_00009 53,80,84,105,125,131,133,135,142,145,151,156,158,161,162,163,165
draft_2430_00010 84,97,125,133,135,144,145,150,151,152,154,156,158,160,161,162,163,164,165
draft_2430_00011 84,105,125,133,135,145,151,156,158,161,162,163,165
draft_2430_00012 99,109,116,123,126,129,136,138,140,146,149,153,154,155,157,159,160,164
draft_2430_00013 36,47,65,81,83,87,88,96,103,105,106,107,120,121,134,137,156,161,162,163,165
draft_2430_00014 57,72,83,96,108,109,114,115,116,118,120,123,128,129,132,137,138,147,149,153,155,157,159,160,164,165
draft_2430_00015 89,93,113,125,126,127,139,143,144,145,146,150,152,154,157,159,160,162,163,164,165
draft_2430_00016 57,66,74,89,98,108,109,112,115,120,123,137,138,141,149,153,157,159,160,163,164,165
draft_2430_00017 57,83,96,137,152,160,162,164,165
draft_2430_00018 72,82,104,109,113,126,127,132,138,139,143,147,152,153,155,157,159,162,163,164,165
draft_2430_00019 53,74,89,112,123,126,131,139,141,146,149,152,157,159,160,164
draft_2430_00020 62,65,80,98,120,121,125,137,142,145,156,161,162,163,165
draft_2430_00021 72,87,103,104,107,109,113,123,126,127,132,134,139,143,144,146,150,152,153,154,155,157,159,162,163,164,165
draft_2430_00022 99,113,123,126,127,143,149,152,154,157,159,160,162,163,164,165
draft_2430_00023 46,87,107,113,127,134,139,143,144,150,152,157,162,163,164,165
draft_2430_00024 57,83,96,137,149,152,160,162,164,165
draft_2430_00025 105,114,125,145,149,155,160,162,163,165
draft_2430_00026 24,49,56,63,70,71,80,94,102,119,122,124,130,133,135,136,140,142,144,146,148,150,156,158,159,160,161,162,163,164,165
draft_2430_00027 54,72,74,82,85,90,95,97,100,104,109,116,122,131,132,138,139,141,148,149,152,153,155,156,157,158,159,160,161,164
draft_2430_00028 96,105,108,116,125,144,145,147,160,162,163,165
draft_2430_00029 144,149,150,154,160,162,163,164,165
draft_2430_00030 144,149,150,154,160,162,163,164,165
draft_2430_00031 65,98,121,137,149,160,161,162,163,165
draft_2430_00032 109,113,125,126,127,143,145,152,153,154,155,157,159,162,163,164,165
draft_2430_00033 113,125,127,139,143,145,152,154,157,159,162,163,164,165
draft_2430_00034 29,48,74,102,106,112,113,124,125,126,127,130,140,143,145,146,148,149,152,157,159,160,162,163,164,165
draft_2430_00035 34,99,108,115,149,155,160
draft_2430_00036 125,145,152,154,160,162,163,164,165
draft_2430_00037 46,65,75,80,85,86,87,90,92,97,98,100,104,107,108,110,111,115,117,120,121,122,125,132,133,134,135,136,137,138,142,144,145,146,147,148,149,150,151,152,153,154,155,156,158,159,160,161,162,163,164,165
draft_2430_00038 57,74,98,109,115,116,118,123,126,127,128,129,132,137,138,143,147,149,153,155,157,159,160,163,164,165
draft_2430_00039 105,125,145,149,160,162,163,165
draft_2430_00040 25,53,65,74,77,80,82,87,98,100,103,106,107,114,120,121,131,133,134,135,137,141,142,149,151,153,155,156,158,160,161,162,163,165
draft_2430_00041 66,74,89,93,112,113,125,126,127,132,136,141,143,145,146,149,152,154,155,157,159,160,162,163,164,165
draft_2430_00042 50,66,74,76,99,108,112,115,116,118,141,147,149,150,152,154,160,163,164,165
draft_2430_00043 46,87,107,113,125,126,127,134,143,144,145,150,152,157,162,163,164,165
draft_2430_00044 84,97,118,123,126,127,129,132,133,135,143,144,145,147,150,151,152,154,156,157,158,159,161,162,163,164,165
draft_2430_00045 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,89,93,102,106,112,113,124,125,126,127,130,131,136,139,140,143,144,145,146,148,150,152,154,157,159,160,162,163,164,165
draft_2430_00046 89,93,113,125,126,127,131,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165
draft_2430_00047 36,47,65,81,83,88,96,105,120,121,137,156,161,162,163,165
draft_2430_00048 108,109,114,115,116,118,123,126,128,129,136,138,140,141,144,146,147,149,150,153,154,155,157,159,160,162,163,164,165
draft_2430_00049 51,55,58,59,60,61,64,67,73,81,88,102,112,113,124,125,127,130,131,136,139,140,143,145,146,148,152,157,159,162,163,164,165
draft_2430_00050 62,65,80,87,92,97,98,103,107,110,117,121,125,133,134,135,137,142,144,145,150,151,154,156,158,161,162,163,164,165
draft_2430_00051 29,48,62,102,106,112,113,124,125,126,127,130,140,143,144,145,146,148,150,152,157,159,162,163,164,165
draft_2430_00052 109,114,115,116,118,123,125,126,132,136,138,140,144,145,146,147,150,153,154,155,157,159,160,162,163,164,165
draft_2430_00053 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165
draft_2430_00054 32,33,64,67,75,81,83,88,89,92,94,96,99,103,105,106,107,110,112,117,121,122,124,127,129,134,136,137,143,148,150,154,156,158,159,161,163,164,165
draft_2430_00055 23,25,43,65,77,79,83,93,96,97,105,106,110,117,120,121,123,126,131,133,135,137,142,151,154,156,157,158,159,160,161,162,163,164,165
draft_2430_00056 23,57,66,72,74,83,93,96,105,106,110,112,113,115,117,123,126,127,132,137,141,143,144,146,149,151,152,154,156,157,158,159,160,161,162,163,164,165
draft_2430_00057 66,74,96,105,108,112,115,116,141,144,147,149,152,154,160,162,163,164,165
draft_2430_00058 66,76,87,96,99,101,103,105,107,112,134,150,163,165
draft_2430_00059 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
draft_2430_00060 105,125,145,162,163,165
draft_2430_00061 99,154,162,163,164,165
draft_2430_00062 57,98,105,113,123,125,127,137,143,145,152,154,159,162,163,164,165
draft_2430_00063 21,22,41,66,74,76,95,99,103,107,112,113,123,125,126,127,134,143,145,146,149,150,152,154,157,159,160,161,162,163,164,165
draft_2430_00064 108,109,114,115,116,118,123,126,128,129,132,136,138,140,141,146,147,149,153,154,155,157,159,160,164
draft_2430_00065 24,49,56,63,70,71,84,87,94,102,103,107,119,122,124,130,133,134,135,142,144,148,150,151,156,158,159,161,162,163,164,165
draft_2430_00066 118,123,126,127,129,132,136,140,143,144,145,146,147,150,152,154,157,159,162,163,164,165
draft_2430_00067 16,19,22,57,66,76,87,96,98,99,101,103,105,107,112,134,137,145,150,152,157,163,164,165
draft_2430_00068 108,109,114,115,116,118,123,126,129,132,136,138,140,144,146,147,149,150,153,154,155,157,159,160,162,163,164,165
draft_2430_00069 125,133,135,145,151,156,158,161,162,163,165
draft_2430_00070 37,74,77,85,86,87,93,103,106,107,110,117,122,133,134,135,142,144,148,149,150,151,154,156,158,160,161,162,163,164,165
draft_2430_00071 109,114,123,126,153,154,155,157,159,160,162,163,164,165
draft_2430_00072 109,113,114,123,126,127,139,143,146,152,153,154,155,157,159,160,162,163,164,165
draft_2430_00073 66,74,86,108,109,112,113,114,115,125,126,127,138,141,143,145,146,149,152,153,155,157,159,160,162,163,164,165
draft_2430_00074 38,41,42,51,52,59,60,61,62,64,65,67,73,75,77,79,80,81,83,84,87,88,94,96,97,102,103,106,107,112,120,121,122,124,130,133,134,135,137,142,144,148,150,151,156,158,161,162,163,164,165
draft_2430_00075 24,38,42,49,56,63,65,70,71,77,79,80,87,94,97,98,102,103,106,107,112,119,121,122,124,125,130,133,134,135,136,137,140,142,144,145,146,148,150,151,156,158,159,161,162,163,164,165
draft_2430_00076 96,105,125,144,145,162,163,165
draft_2430_00077 72,93,113,126,127,139,143,144,150,152,157,159,160,162,163,164,165
draft_2430_00078 23,75,82,85,91,97,98,100,104,106,109,110,111,114,115,117,118,121,122,123,126,128,129,132,137,138,139,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165
draft_2430_00079 24,25,49,52,63,65,70,71,75,77,78,79,80,82,83,85,86,87,90,91,94,96,97,98,100,102,103,104,106,107,111,117,119,120,121,122,124,128,129,130,133,134,137,138,142,147,148,150,151,153,155,156,158,159,161,162,163,164,165
draft_2430_00080 65,83,96,105,121,137,151,156,161,162,163,165
draft_2430_00081 72,93,99,113,126,127,139,143,144,149,150,152,157,159,160,162,163,164,165
draft_2430_00082 47,52,59,64,65,66,69,74,75,77,79,80,81,84,88,92,93,94,95,97,98,106,110,112,113,117,120,121,122,124,127,130,133,135,137,141,142,143,144,148,149,150,151,154,156,160,161,162,163,164,165
draft_2430_00083 41,52,65,66,75,77,79,80,83,87,94,96,100,103,107,111,112,114,115,116,118,120,121,122,124,128,129,134,137,142,147,148,153,155,156,158,160,161,162,163,165
draft_2430_00084 24,32,33,51,55,58,60,61,67,69,70,71,72,73,88,93,94,102,106,112,117,124,126,130,136,146,148,149,151,156,157,159,160,161,164
draft_2430_00085 66,74,91,92,108,110,112,114,115,116,117,128,141,149,151,154,155,156,158,160,161,164
draft_2430_00086 93,133,135,144,149,150,151,156,158,160,161,162,163,165
draft_2430_00087 52,62,63,65,70,71,75,80,94,98,99,100,102,111,117,119,120,121,122,124,129,130,133,137,142,145,148,150,153,156,158,161,162,163,164,165
draft_2430_00088 105,125,145,162,163,165
draft_2430_00089 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165
draft_2430_00090 13,24,30,49,62,65,71,75,80,83,85,86,93,94,96,98,100,102,108,111,112,115,116,118,120,121,122,124,127,132,137,142,143,147,148,150,153,156,158,160,161,162,163,164,165
draft_2430_00091 90,91,108,113,114,115,116,118,127,128,129,139,143,144,147,150,152,155,157,160,162,163,164,165
draft_2430_00092 72,82,104,108,109,113,114,115,116,118,126,127,128,129,132,138,139,143,147,152,153,155,157,159,160,162,163,164,165
draft_2430_00093 62,65,80,83,96,98,120,121,137,142,151,156,161,162,163,165
draft_2430_00094 74,141,144,149,150,160,162,163,165
draft_2430_00095 90,91,108,113,114,115,116,118,127,128,129,139,143,144,147,150,152,155,157,160,162,163,164,165
draft_2430_00096 74,141,149,160,162,163,165
draft_2430_00097 62,87,103,107,125,134,144,145,150,162,163,165
draft_2430_00098 62,87,103,107,125,134,144,145,150,162,163,165
draft_2430_00099 21,22,66,74,76,99,103,107,109,112,113,123,125,126,127,134,143,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
draft_2430_00100 52,57,62,65,72,75,77,79,80,83,87,94,95,96,97,100,103,107,108,109,111,112,114,115,120,121,122,123,124,128,129,132,134,137,138,142,144,147,148,150,152,153,155,156,157,158,159,160,161,162,163,164,165
draft_2430_00101 23,72,74,93,106,110,113,117,123,126,127,141,143,144,146,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165
draft_2430_00102 105,125,145,162,163,165
draft_2430_00103 30,49,74,75,83,85,86,93,95,96,100,108,111,112,115,116,118,121,122,123,137,147,148,149,150,153,154,156,157,158,159,160,161,164,165
draft_2430_00104 34,99,162,163,165
draft_2430_00105 66,74,112,113,127,131,139,141,143,144,149,150,152,157,159,160,162,163,164,165
draft_2430_00106 29,48,102,103,106,109,112,118,124,126,128,130,132,134,138,140,146,147,148,153,155,157,159,164
draft_2430_00107 29,48,102,103,106,112,115,124,126,130,132,134,138,140,141,146,148,149,152,153,155,157,159,160,164
draft_2430_00108 29,48,102,106,109,112,114,124,126,128,130,138,140,141,146,148,149,153,155,157,159,160,164
draft_2430_00109 46,66,74,87,107,112,113,125,127,131,134,139,143,144,145,149,150,152,157,159,160,162,163,164,165
draft_2430_00110 160,162,163,165
draft_2430_00111 29,48,102,106,109,112,114,115,118,124,126,128,130,132,138,140,141,146,147,148,149,153,155,157,159,160,164
draft_2430_00112 72,87,103,107,113,125,126,127,134,139,143,144,145,150,152,157,159,162,163,164,165
draft_2430_00113 24,42,71,78,89,93,94,95,102,106,107,108,109,111,112,119,123,124,125,126,130,134,140,141,142,144,145,146,149,150,153,154,155,156,157,159,160,161,162,163,164,165
draft_2430_00114 29,48,74,102,106,112,124,126,130,140,141,146,148,149,152,157,159,160,164
draft_2430_00115 82,90,91,92,98,100,104,110,111,117,118,121,127,129,132,137,143,147,151,153,154,156,158,161,163,164,165
draft_2430_00116 34,50,66,74,76,96,99,105,108,112,116,147,149,150,160,163,165
draft_2430_00117 34,50,76,99,108,115,116,129,147,149,160,163,165
draft_2430_00118 105,125,145,162,163,165
draft_2430_00119 29,48,102,106,112,113,124,125,126,127,130,140,143,145,146,148,152,157,159,162,163,164,165
draft_2430_00120 37,43,77,87,103,106,107,110,117,125,131,133,134,135,142,144,145,150,151,154,156,158,161,162,163,164,165
draft_2430_00121 11,50,66,74,76,99,105,112,116,141,145,149,160,163,165
16 changes: 16 additions & 0 deletions processed_data/draft_2430/draft_2430_fingerprints_maccs_isomeric_success.tsv
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id bits.on
draft_2430_00012 99,109,116,123,126,129,136,138,140,146,149,153,154,155,157,159,160,164
draft_2430_00022 99,113,123,126,127,143,149,152,154,157,159,160,162,163,164,165
draft_2430_00035 34,99,108,115,149,155,160
draft_2430_00037 46,65,75,80,85,86,87,90,92,97,98,100,104,107,108,110,111,115,117,120,121,122,125,132,133,134,135,136,137,138,142,144,145,146,147,148,149,150,151,152,153,154,155,156,158,159,160,161,162,163,164,165
draft_2430_00042 50,66,74,76,99,108,112,115,116,118,141,147,149,150,152,154,160,163,164,165
draft_2430_00058 66,76,87,96,99,101,103,105,107,112,134,150,163,165
draft_2430_00061 99,154,162,163,164,165
draft_2430_00067 16,19,22,57,66,76,87,96,98,99,101,103,105,107,112,134,137,145,150,152,157,163,164,165
draft_2430_00079 24,25,49,52,63,65,70,71,75,77,78,79,80,82,83,85,86,87,90,91,94,96,97,98,100,102,103,104,106,107,111,117,119,120,121,122,124,128,129,130,133,134,137,138,142,147,148,150,151,153,155,156,158,159,161,162,163,164,165
draft_2430_00081 72,93,99,113,126,127,139,143,144,149,150,152,157,159,160,162,163,164,165
draft_2430_00087 52,62,63,65,70,71,75,80,94,98,99,100,102,111,117,119,120,121,122,124,129,130,133,137,142,145,148,150,153,156,158,161,162,163,164,165
draft_2430_00089 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165
draft_2430_00090 13,24,30,49,62,65,71,75,80,83,85,86,93,94,96,98,100,102,108,111,112,115,116,118,120,121,122,124,127,132,137,142,143,147,148,150,153,156,158,160,161,162,163,164,165
draft_2430_00103 30,49,74,75,83,85,86,93,95,96,100,108,111,112,115,116,118,121,122,123,137,147,148,149,150,153,154,156,157,158,159,160,161,164,165
draft_2430_00113 24,42,71,78,89,93,94,95,102,106,107,108,109,111,112,119,123,124,125,126,130,134,140,141,142,144,145,146,149,150,153,154,155,156,157,159,160,161,162,163,164,165
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