lingyuzeng/macrolactone-toolkit
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

feat(validation): archive key result assets

Browse Source 
Keep key validation outputs and analysis tables tracked directly,
package analysis plot PNGs into a small tar.gz backup, and add
analysis scripts plus tests so the stored results remain
reproducible without flooding git with large image trees.
This commit is contained in:
lingyuzeng
2026-03-19 21:29:54 +08:00
parent f6bf9e85a3
commit 8071a141ee
20 changed files with 36723 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

46
validation_output/fragment_library_analysis/fragment_atom_count_frequency.csv Normal file
View File

@@ -0,0 +1,46 @@
fragment_atom_count,row_count,unique_fragment_count,row_fraction,unique_fragment_fraction
1,23994,10,0.6889086680639697,0.005399568034557235
2,4075,16,0.11700020098194033,0.008639308855291577
3,481,26,0.013810330471733325,0.014038876889848811
4,495,36,0.014212294352407477,0.019438444924406047
5,227,53,0.006517557208073732,0.028617710583153346
6,81,47,0.002325648166757587,0.025377969762419007
7,93,60,0.0026701886359068593,0.032397408207343416
8,157,83,0.004507737804702977,0.044816414686825054
9,209,80,0.006000746504349824,0.04319654427645788
10,334,99,0.009589709724654743,0.05345572354211663
11,375,142,0.010766889660914755,0.07667386609071274
12,2002,148,0.057480834936403574,0.07991360691144708
13,382,100,0.01096787160125183,0.05399568034557235
14,504,133,0.014470699704269431,0.07181425485961124
15,230,97,0.006603692325361049,0.052375809935205186
16,110,79,0.003158287633868328,0.04265658747300216
17,122,71,0.0035028281030176005,0.03833693304535637
18,128,81,0.003675098337592236,0.04373650107991361
19,109,53,0.003129575928105889,0.028617710583153346
20,30,26,0.0008613511728731804,0.014038876889848811
21,56,48,0.0016078555226966035,0.02591792656587473
22,24,21,0.0006890809382985443,0.011339092872570195
23,137,42,0.0039335036894541904,0.02267818574514039
24,32,29,0.000918774584398059,0.01565874730021598
25,26,21,0.000746504349823423,0.011339092872570195
26,50,36,0.0014355852881219673,0.019438444924406047
27,69,29,0.001981107697608315,0.01565874730021598
28,41,23,0.0011771799362600133,0.012419006479481642
29,84,34,0.002411783284044905,0.0183585313174946
30,30,21,0.0008613511728731804,0.011339092872570195
31,18,13,0.0005168107037239083,0.007019438444924406
32,33,23,0.0009474862901604985,0.012419006479481642
33,14,10,0.0004019638806741509,0.005399568034557235
34,11,9,0.0003158287633868328,0.004859611231101512
35,14,10,0.0004019638806741509,0.005399568034557235
36,8,7,0.00022969364609951476,0.003779697624190065
37,8,8,0.00022969364609951476,0.004319654427645789
38,8,7,0.00022969364609951476,0.003779697624190065
39,14,9,0.0004019638806741509,0.004859611231101512
40,2,2,5.742341152487869e-05,0.0010799136069114472
41,2,2,5.742341152487869e-05,0.0010799136069114472
43,2,2,5.742341152487869e-05,0.0010799136069114472
44,2,2,5.742341152487869e-05,0.0010799136069114472
45,3,3,8.613511728731804e-05,0.0016198704103671706
48,3,1,8.613511728731804e-05,0.0005399568034557236
1 fragment_atom_count row_count unique_fragment_count row_fraction unique_fragment_fraction
2 1 23994 10 0.6889086680639697 0.005399568034557235
3 2 4075 16 0.11700020098194033 0.008639308855291577
4 3 481 26 0.013810330471733325 0.014038876889848811
5 4 495 36 0.014212294352407477 0.019438444924406047
6 5 227 53 0.006517557208073732 0.028617710583153346
7 6 81 47 0.002325648166757587 0.025377969762419007
8 7 93 60 0.0026701886359068593 0.032397408207343416
9 8 157 83 0.004507737804702977 0.044816414686825054
10 9 209 80 0.006000746504349824 0.04319654427645788
11 10 334 99 0.009589709724654743 0.05345572354211663
12 11 375 142 0.010766889660914755 0.07667386609071274
13 12 2002 148 0.057480834936403574 0.07991360691144708
14 13 382 100 0.01096787160125183 0.05399568034557235
15 14 504 133 0.014470699704269431 0.07181425485961124
16 15 230 97 0.006603692325361049 0.052375809935205186
17 16 110 79 0.003158287633868328 0.04265658747300216
18 17 122 71 0.0035028281030176005 0.03833693304535637
19 18 128 81 0.003675098337592236 0.04373650107991361
20 19 109 53 0.003129575928105889 0.028617710583153346
21 20 30 26 0.0008613511728731804 0.014038876889848811
22 21 56 48 0.0016078555226966035 0.02591792656587473
23 22 24 21 0.0006890809382985443 0.011339092872570195
24 23 137 42 0.0039335036894541904 0.02267818574514039
25 24 32 29 0.000918774584398059 0.01565874730021598
26 25 26 21 0.000746504349823423 0.011339092872570195
27 26 50 36 0.0014355852881219673 0.019438444924406047
28 27 69 29 0.001981107697608315 0.01565874730021598
29 28 41 23 0.0011771799362600133 0.012419006479481642
30 29 84 34 0.002411783284044905 0.0183585313174946
31 30 30 21 0.0008613511728731804 0.011339092872570195
32 31 18 13 0.0005168107037239083 0.007019438444924406
33 32 33 23 0.0009474862901604985 0.012419006479481642
34 33 14 10 0.0004019638806741509 0.005399568034557235
35 34 11 9 0.0003158287633868328 0.004859611231101512
36 35 14 10 0.0004019638806741509 0.005399568034557235
37 36 8 7 0.00022969364609951476 0.003779697624190065
38 37 8 8 0.00022969364609951476 0.004319654427645789
39 38 8 7 0.00022969364609951476 0.003779697624190065
40 39 14 9 0.0004019638806741509 0.004859611231101512
41 40 2 2 5.742341152487869e-05 0.0010799136069114472
42 41 2 2 5.742341152487869e-05 0.0010799136069114472
43 43 2 2 5.742341152487869e-05 0.0010799136069114472
44 44 2 2 5.742341152487869e-05 0.0010799136069114472
45 45 3 3 8.613511728731804e-05 0.0016198704103671706
46 48 3 1 8.613511728731804e-05 0.0005399568034557236