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 dataset_37 #172

Merged
merged 5 commits into from
Oct 14, 2024
Merged

Add dataset dataset_37 #172

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
5 commits
Select commit Hold shift + click to select a range
efd6b90
added dataset dataset_37
Oct 12, 2024
fcbe4e3
Preprocessing draft_01362
actions-user Oct 12, 2024
e37325b
handled missing information; adapted name, dataset comment [no ci]
f-kretschmer Oct 14, 2024
e802066
Merge branch 'master' into new_data_dataset_37
f-kretschmer Oct 14, 2024
c840c33
[no ci] set IDs for newly submitted datasets: 0416; 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
76 changes: 76 additions & 0 deletions processed_data/0416/0416_descriptors_canonical_success.tsv
View file
Open in desktop

Large diffs are not rendered by default.

76 changes: 76 additions & 0 deletions processed_data/0416/0416_descriptors_isomeric_success.tsv
View file
Open in desktop

Large diffs are not rendered by default.

76 changes: 76 additions & 0 deletions processed_data/0416/0416_fingerprints_ecfp6_canonical_success.tsv
View file
Open in desktop

Large diffs are not rendered by default.

76 changes: 76 additions & 0 deletions processed_data/0416/0416_fingerprints_ecfp6_isomeric_success.tsv
View file
Open in desktop

Large diffs are not rendered by default.

76 changes: 76 additions & 0 deletions processed_data/0416/0416_fingerprints_maccs_canonical_success.tsv
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,76 @@
id bits.on
0416_00001 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
0416_00002 74,85,86,93,100,111,113,115,116,122,127,139,143,147,148,149,152,153,155,157,158,160,161,162,163,164,165
0416_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
0416_00004 72,89,93,99,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165
0416_00005 72,93,99,113,126,127,139,143,144,146,150,152,154,157,159,160,162,163,164,165
0416_00006 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
0416_00007 72,78,93,98,100,105,108,111,113,116,119,121,126,127,137,141,143,144,145,147,149,150,152,153,156,157,158,159,160,161,162,163,164,165
0416_00008 53,89,99,113,125,127,131,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165
0416_00009 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165
0416_00010 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165
0416_00011 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165
0416_00012 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165
0416_00013 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
0416_00014 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
0416_00015 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
0416_00016 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
0416_00017 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
0416_00018 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
0416_00019 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
0416_00020 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
0416_00021 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
0416_00022 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
0416_00023 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
0416_00024 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
0416_00025 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165
0416_00026 79,82,83,85,90,91,92,95,96,98,100,105,110,111,117,118,120,121,122,127,128,129,132,136,137,138,142,143,147,148,151,153,154,156,158,159,161,163,164,165
0416_00027 74,79,83,85,90,91,92,95,96,98,100,104,105,110,111,115,117,118,120,121,122,127,128,136,137,142,143,147,148,149,150,151,153,154,155,156,158,159,160,161,163,164,165
0416_00028 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
0416_00029 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
0416_00030 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
0416_00031 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
0416_00032 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
0416_00033 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
0416_00034 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
0416_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
0416_00036 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
0416_00037 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
0416_00038 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
0416_00039 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
0416_00040 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
0416_00041 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
0416_00042 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
0416_00043 72,89,93,99,113,126,127,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165
0416_00044 54,65,83,90,91,92,95,96,104,105,110,111,117,121,123,128,131,132,136,137,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165
0416_00045 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
0416_00046 53,89,91,113,125,127,131,139,143,145,146,147,152,155,157,159,162,163,164,165
0416_00047 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
0416_00048 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
0416_00049 54,84,86,88,90,91,92,93,95,104,110,111,115,117,123,128,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164
0416_00050 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
0416_00051 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165
0416_00052 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
0416_00053 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
0416_00054 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
0416_00055 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
0416_00056 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165
0416_00057 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
0416_00058 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
0416_00059 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
0416_00060 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
0416_00061 57,62,89,98,105,113,127,131,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165
0416_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
0416_00063 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
0416_00064 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165
0416_00065 53,54,57,62,72,89,90,91,98,104,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,157,159,162,163,164,165
0416_00066 72,89,93,113,126,127,139,140,141,143,144,146,149,150,152,154,157,159,160,162,163,164,165
0416_00067 19,28,57,72,75,83,85,86,89,93,95,96,98,100,105,109,111,113,115,116,120,121,122,123,125,126,127,137,138,140,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165
0416_00068 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
0416_00069 57,72,89,93,98,105,113,123,125,126,127,137,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165
0416_00070 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
0416_00071 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
0416_00072 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
0416_00073 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
0416_00074 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
0416_00075 57,62,89,98,105,113,125,127,132,137,139,143,144,145,146,152,154,157,159,162,163,164,165
Loading