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* added dataset dataset_45 * Preprocessing draft_01362 * handled missing information; adapted name, dataset comment [no ci] * [no ci] set IDs for newly submitted datasets: 0417; previously draft_01362 --------- Co-authored-by: Tsugawa, H., Nakabayashi, R., Mori, T. et al <No Mail provided> Co-authored-by: Github Actions <[email protected]> Co-authored-by: Fleming Kretschmer <[email protected]>
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processed_data/0417/0417_descriptors_canonical_success.tsv
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processed_data/0417/0417_fingerprints_ecfp6_canonical_success.tsv
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processed_data/0417/0417_fingerprints_ecfp6_isomeric_success.tsv
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processed_data/0417/0417_fingerprints_maccs_canonical_success.tsv
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,91 @@ | ||
| id bits.on | ||
| 0417_00001 54,65,83,90,91,92,95,96,104,105,108,110,111,117,121,123,131,132,136,137,139,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 | ||
| 0417_00002 26,50,54,66,72,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 | ||
| 0417_00003 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 | ||
| 0417_00004 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 | ||
| 0417_00005 53,89,99,113,125,127,131,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
| 0417_00006 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 | ||
| 0417_00007 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 | ||
| 0417_00008 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 | ||
| 0417_00009 26,50,53,54,57,66,72,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 | ||
| 0417_00010 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 | ||
| 0417_00011 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 | ||
| 0417_00012 57,62,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
| 0417_00013 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00014 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
| 0417_00015 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 | ||
| 0417_00016 57,62,89,93,98,105,113,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 | ||
| 0417_00017 53,54,57,62,72,82,83,89,90,91,96,98,105,109,113,120,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00018 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00019 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00020 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 | ||
| 0417_00021 54,57,72,89,98,105,113,123,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
| 0417_00022 57,72,89,93,98,105,113,123,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 | ||
| 0417_00023 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 | ||
| 0417_00024 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00025 53,54,57,62,72,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
| 0417_00026 57,62,89,91,93,98,105,113,125,126,127,131,132,137,139,140,143,144,145,146,152,154,157,159,160,162,163,164,165 | ||
| 0417_00027 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00028 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00029 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 | ||
| 0417_00030 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00031 53,54,57,62,72,82,89,90,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 | ||
| 0417_00032 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 | ||
| 0417_00033 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 | ||
| 0417_00034 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00035 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00036 72,89,93,99,113,126,127,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 | ||
| 0417_00037 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 | ||
| 0417_00038 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 | ||
| 0417_00039 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 | ||
| 0417_00040 53,89,91,113,125,127,131,139,143,145,146,147,152,155,157,159,162,163,164,165 | ||
| 0417_00041 99,113,127,139,143,152,154,157,159,162,163,164,165 | ||
| 0417_00042 54,72,82,99,109,113,127,131,139,143,144,146,150,152,153,155,157,159,162,163,164,165 | ||
| 0417_00043 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00044 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00045 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 | ||
| 0417_00046 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 | ||
| 0417_00047 53,54,57,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00048 54,57,72,89,98,105,113,123,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
| 0417_00049 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00050 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 | ||
| 0417_00051 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00052 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00053 50,53,54,57,72,76,82,89,90,91,93,96,98,99,105,109,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,160,163,164,165 | ||
| 0417_00054 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 | ||
| 0417_00055 53,54,57,62,72,82,83,89,90,91,96,98,105,109,113,120,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00056 53,54,57,62,72,82,83,89,90,91,93,96,98,101,105,109,113,120,123,125,126,127,128,129,131,132,137,138,139,140,141,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 | ||
| 0417_00057 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 | ||
| 0417_00058 53,54,57,62,72,89,90,91,98,104,105,109,113,120,123,125,126,127,128,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00059 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00060 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165 | ||
| 0417_00061 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00062 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00063 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 | ||
| 0417_00064 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00065 53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 | ||
| 0417_00066 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 | ||
| 0417_00067 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 | ||
| 0417_00068 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00069 50,57,66,72,76,80,83,85,86,89,90,91,92,93,95,96,97,98,99,100,105,108,110,111,112,113,116,117,120,121,122,123,126,127,128,129,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 | ||
| 0417_00070 54,66,72,89,90,91,99,104,112,113,123,125,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
| 0417_00071 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00072 53,54,57,72,82,89,90,91,98,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,147,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00073 65,83,96,98,105,120,121,125,137,142,145,149,151,156,160,161,162,163,165 | ||
| 0417_00074 26,50,53,54,57,66,72,76,82,83,85,89,90,91,96,98,99,100,101,105,108,109,111,112,115,116,118,120,121,122,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,163,164,165 | ||
| 0417_00075 57,62,72,82,83,89,91,93,96,109,113,125,126,127,128,129,131,137,138,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 | ||
| 0417_00076 26,50,53,54,57,66,72,76,82,83,85,89,91,96,98,99,100,101,105,108,109,111,112,115,116,118,120,121,122,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,163,164,165 | ||
| 0417_00077 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 | ||
| 0417_00078 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 | ||
| 0417_00079 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 | ||
| 0417_00080 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 | ||
| 0417_00081 53,57,62,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 | ||
| 0417_00082 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 | ||
| 0417_00083 53,57,62,72,89,91,93,98,105,113,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 | ||
| 0417_00084 57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 | ||
| 0417_00085 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 | ||
| 0417_00086 53,57,62,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 | ||
| 0417_00087 47,51,60,61,67,73,78,86,88,93,100,102,108,111,115,116,118,119,124,129,132,138,147,148,153,155,158,160,161,164 | ||
| 0417_00088 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00089 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 | ||
| 0417_00090 53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 |
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