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

13
validation_output/fragment_library_analysis/ring16_position_diversity_gt3.csv Normal file
View File

@@ -0,0 +1,13 @@
cleavage_position,total_fragments,unique_fragments,normalized_unique_ratio,shannon_entropy,normalized_shannon_entropy,mean_pairwise_tanimoto_distance,mean_atom_count,median_atom_count,std_atom_count,iqr_atom_count,min_atom_count,max_atom_count,atom_count_range
3,269,117,0.4349442379182156,4.069106586040983,0.8544640833690577,0.7649661414788775,15.405204460966543,14.0,7.356263980699357,10.0,4,39,35
4,269,63,0.2342007434944238,2.424572263644206,0.5852023706107886,0.7016204220824205,13.37546468401487,14.0,1.7682432704870303,0.0,5,18,13
6,89,60,0.6741573033707865,3.984314260747859,0.9731262721536741,0.7800916405422387,12.584269662921349,13.0,2.7016806619569276,3.0,5,20,15
7,4,1,0.25,-0.0,0.0,0.0,10.0,10.0,0.0,0.0,10,10,0
9,141,37,0.2624113475177305,2.633283400210265,0.7292559576027439,0.8047085590557639,7.815602836879433,5.0,4.30339275172448,7.0,4,17,13
10,4,4,1.0,1.3862943611198906,1.0,0.7794154494906375,11.5,11.5,1.8027756377319946,2.0,9,14,5
11,7,5,0.7142857142857143,1.5498260458782016,0.9629610647945144,0.6952446898083474,14.857142857142858,4.0,16.54801301346713,19.5,4,41,37
12,177,83,0.4689265536723164,3.913840989343892,0.8857167154747141,0.8257691691480503,10.0,10.0,2.788191402941166,4.0,4,21,17
13,709,193,0.27221438645980256,4.016208118657202,0.7631473589542491,0.5651618154111845,18.90691114245416,15.0,7.276898560461122,13.0,4,36,32
14,1,1,1.0,-0.0,0.0,0.0,14.0,14.0,0.0,0.0,14,14,0
15,205,8,0.03902439024390244,0.9473016276482624,0.45555578681139725,0.7692219308030589,4.692682926829268,5.0,1.2049471689465932,1.0,4,13,9
16,5,5,1.0,1.6094379124341005,1.0000000000000002,0.8910101403362273,8.4,7.0,2.4979991993593593,2.0,6,13,7
1 cleavage_position total_fragments unique_fragments normalized_unique_ratio shannon_entropy normalized_shannon_entropy mean_pairwise_tanimoto_distance mean_atom_count median_atom_count std_atom_count iqr_atom_count min_atom_count max_atom_count atom_count_range
2 3 269 117 0.4349442379182156 4.069106586040983 0.8544640833690577 0.7649661414788775 15.405204460966543 14.0 7.356263980699357 10.0 4 39 35
3 4 269 63 0.2342007434944238 2.424572263644206 0.5852023706107886 0.7016204220824205 13.37546468401487 14.0 1.7682432704870303 0.0 5 18 13
4 6 89 60 0.6741573033707865 3.984314260747859 0.9731262721536741 0.7800916405422387 12.584269662921349 13.0 2.7016806619569276 3.0 5 20 15
5 7 4 1 0.25 -0.0 0.0 0.0 10.0 10.0 0.0 0.0 10 10 0
6 9 141 37 0.2624113475177305 2.633283400210265 0.7292559576027439 0.8047085590557639 7.815602836879433 5.0 4.30339275172448 7.0 4 17 13
7 10 4 4 1.0 1.3862943611198906 1.0 0.7794154494906375 11.5 11.5 1.8027756377319946 2.0 9 14 5
8 11 7 5 0.7142857142857143 1.5498260458782016 0.9629610647945144 0.6952446898083474 14.857142857142858 4.0 16.54801301346713 19.5 4 41 37
9 12 177 83 0.4689265536723164 3.913840989343892 0.8857167154747141 0.8257691691480503 10.0 10.0 2.788191402941166 4.0 4 21 17
10 13 709 193 0.27221438645980256 4.016208118657202 0.7631473589542491 0.5651618154111845 18.90691114245416 15.0 7.276898560461122 13.0 4 36 32
11 14 1 1 1.0 -0.0 0.0 0.0 14.0 14.0 0.0 0.0 14 14 0
12 15 205 8 0.03902439024390244 0.9473016276482624 0.45555578681139725 0.7692219308030589 4.692682926829268 5.0 1.2049471689465932 1.0 4 13 9
13 16 5 5 1.0 1.6094379124341005 1.0000000000000002 0.8910101403362273 8.4 7.0 2.4979991993593593 2.0 6 13 7