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* added dataset ROASMI_65 * Preprocessing draft_45277 * properly sort SMILES into isomeric and canonical * Preprocessing draft_45277 * [no ci] set IDs for newly submitted datasets: 0431; previously draft_45277 * Revert "[no ci] set IDs for newly submitted datasets: 0431; previously draft_45277" This reverts commit 32afd38. * [no ci] set IDs for newly submitted datasets: 0432; previously draft_45277 --------- Co-authored-by: Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner <No Mail provided> Co-authored-by: Github Actions <[email protected]> Co-authored-by: Fleming Kretschmer <[email protected]>
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processed_data/0432/0432_descriptors_canonical_success.tsv
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processed_data/0432/0432_descriptors_isomeric_success.tsv
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processed_data/0432/0432_fingerprints_ecfp6_canonical_success.tsv
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processed_data/0432/0432_fingerprints_ecfp6_isomeric_success.tsv
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processed_data/0432/0432_fingerprints_maccs_canonical_success.tsv
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processed_data/0432/0432_fingerprints_maccs_isomeric_success.tsv
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,103 @@ | ||
| id bits.on | ||
| 0432_00003 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 | ||
| 0432_00007 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 | ||
| 0432_00009 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 | ||
| 0432_00016 54,90,92,95,104,108,110,111,117,123,131,136,139,146,151,154,155,156,157,158,159,160,161,162,163,164,165 | ||
| 0432_00017 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 | ||
| 0432_00019 65,83,96,99,105,121,123,131,137,139,151,154,156,157,159,161,162,163,164,165 | ||
| 0432_00022 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 | ||
| 0432_00025 53,66,82,89,90,91,104,109,112,115,116,123,129,131,132,139,140,146,147,152,153,154,155,157,159,160,164 | ||
| 0432_00027 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 | ||
| 0432_00028 72,93,99,113,126,127,139,143,144,149,150,152,157,159,160,162,163,164,165 | ||
| 0432_00032 53,54,79,82,84,90,91,92,95,97,100,104,110,111,117,118,123,129,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 | ||
| 0432_00033 29,43,48,53,54,57,69,72,84,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 | ||
| 0432_00034 54,84,86,88,90,91,95,104,111,123,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 | ||
| 0432_00035 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 | ||
| 0432_00036 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 | ||
| 0432_00038 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 | ||
| 0432_00040 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 | ||
| 0432_00042 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 | ||
| 0432_00043 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 | ||
| 0432_00044 25,43,77,78,84,90,91,95,97,104,106,111,119,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,164 | ||
| 0432_00046 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,163,164,165 | ||
| 0432_00047 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 | ||
| 0432_00051 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 | ||
| 0432_00052 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 | ||
| 0432_00053 54,84,90,91,95,104,111,114,115,116,118,123,131,139,147,151,154,155,156,157,158,159,160,161,164 | ||
| 0432_00054 25,38,43,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 | ||
| 0432_00055 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 | ||
| 0432_00060 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 | ||
| 0432_00064 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 | ||
| 0432_00066 36,37,43,54,77,79,81,83,88,90,91,96,101,104,105,106,110,111,117,118,120,121,123,127,128,129,131,132,136,137,139,142,143,146,147,151,153,154,155,156,157,158,159,161,164,165 | ||
| 0432_00069 66,91,96,105,108,112,113,115,116,118,127,128,129,132,139,143,144,145,147,150,152,154,157,159,160,162,163,164,165 | ||
| 0432_00070 26,50,57,66,76,83,96,99,105,108,112,115,116,118,123,127,128,129,132,136,137,143,145,146,147,149,152,154,157,159,160,163,164,165 | ||
| 0432_00073 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 | ||
| 0432_00074 29,37,38,43,48,53,54,65,69,72,75,77,79,80,85,89,90,91,92,95,97,98,100,102,104,105,106,109,110,112,113,117,120,121,122,124,126,127,128,130,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 | ||
| 0432_00078 29,38,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 | ||
| 0432_00080 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 | ||
| 0432_00081 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 | ||
| 0432_00083 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,154,155,157,159,164 | ||
| 0432_00086 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 | ||
| 0432_00087 66,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,147,150,152,157,159,160,162,163,164,165 | ||
| 0432_00088 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 | ||
| 0432_00089 99,123,131,136,139,140,146,154,157,159,164 | ||
| 0432_00090 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 | ||
| 0432_00091 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,154,157,159,163,164,165 | ||
| 0432_00092 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 | ||
| 0432_00093 54,72,90,104,123,131,132,139,146,152,154,155,157,159,162,163,164,165 | ||
| 0432_00094 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 | ||
| 0432_00097 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 | ||
| 0432_00098 54,72,123,131,139,146,152,154,157,159,160,164 | ||
| 0432_00099 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 | ||
| 0432_00100 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 | ||
| 0432_00101 29,30,48,49,72,74,85,86,89,93,95,100,102,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 | ||
| 0432_00103 53,54,57,72,82,83,89,90,91,96,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 | ||
| 0432_00107 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 | ||
| 0432_00108 25,29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 | ||
| 0432_00109 66,90,91,96,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 | ||
| 0432_00111 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 | ||
| 0432_00112 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 | ||
| 0432_00113 54,65,83,84,90,91,93,95,96,104,105,111,113,121,123,126,127,131,137,139,142,143,146,151,152,154,155,156,157,158,159,160,161,162,163,164,165 | ||
| 0432_00115 26,50,66,76,96,99,105,108,112,115,116,118,127,128,129,132,136,143,145,147,149,150,152,154,159,160,163,164,165 | ||
| 0432_00118 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 | ||
| 0432_00120 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 | ||
| 0432_00125 53,54,79,84,90,92,93,95,97,104,108,110,111,117,123,126,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 | ||
| 0432_00126 90,91,99,104,108,114,118,123,128,129,132,139,147,154,155,157,159,160,164 | ||
| 0432_00127 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 | ||
| 0432_00128 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 | ||
| 0432_00130 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 | ||
| 0432_00131 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 | ||
| 0432_00134 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 | ||
| 0432_00135 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 | ||
| 0432_00137 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 | ||
| 0432_00138 66,74,96,105,108,112,115,116,118,127,128,129,132,141,143,145,147,149,150,152,154,155,160,163,164,165 | ||
| 0432_00139 24,49,54,56,63,70,71,84,89,90,94,95,102,104,111,113,119,122,123,124,127,130,131,133,135,136,139,140,142,143,144,146,148,150,151,152,154,155,156,157,158,159,161,162,163,164,165 | ||
| 0432_00140 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 | ||
| 0432_00142 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 | ||
| 0432_00143 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 | ||
| 0432_00146 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 | ||
| 0432_00147 53,54,82,88,90,92,95,104,108,110,111,117,123,131,136,139,146,151,153,154,155,156,157,158,159,160,161,164 | ||
| 0432_00149 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 | ||
| 0432_00160 26,50,66,72,76,82,91,96,99,105,108,109,112,115,116,118,127,128,129,132,136,139,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 | ||
| 0432_00163 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 | ||
| 0432_00167 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 | ||
| 0432_00171 26,39,40,48,50,55,58,60,61,66,67,69,73,74,76,88,91,96,99,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,141,143,145,146,147,148,149,150,152,155,157,159,160,163,164,165 | ||
| 0432_00175 99,104,123,129,131,132,136,139,140,146,154,155,157,159,164 | ||
| 0432_00180 26,50,66,76,90,96,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 | ||
| 0432_00184 72,89,93,99,113,123,126,127,139,140,141,143,144,146,149,150,152,154,157,159,160,162,163,164,165 | ||
| 0432_00187 25,38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,106,109,110,117,120,121,122,125,127,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 | ||
| 0432_00188 50,76,99,123,131,136,139,140,146,154,157,159,160,164 | ||
| 0432_00189 66,72,90,91,93,96,104,105,108,112,113,115,116,118,126,127,128,129,131,132,139,143,144,145,146,147,149,150,152,157,159,160,162,163,164,165 | ||
| 0432_00192 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 | ||
| 0432_00193 53,54,65,77,79,80,82,83,84,90,92,95,96,97,100,104,110,111,117,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 | ||
| 0432_00197 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 | ||
| 0432_00198 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 | ||
| 0432_00199 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 | ||
| 0432_00200 26,50,66,76,91,96,99,104,105,108,112,115,116,118,127,128,129,132,136,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 | ||
| 0432_00203 54,65,75,77,79,80,83,84,85,90,93,95,96,104,108,111,120,121,122,123,131,137,139,142,148,151,154,155,156,157,158,159,160,161,162,164,165 | ||
| 0432_00204 53,54,82,84,89,90,91,95,104,108,109,111,114,115,116,118,128,129,131,132,139,147,151,152,153,155,156,157,158,159,160,161,164 | ||
| 0432_00206 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 | ||
| 0432_00207 26,50,66,76,96,99,105,108,112,115,116,118,127,128,129,132,136,141,143,145,147,149,150,152,154,159,160,163,164,165 | ||
| 0432_00211 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 | ||
| 0432_00214 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 | ||
| 0432_00215 37,53,54,57,62,65,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 |
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