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feat(validation): archive key result assets

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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.
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lingyuzeng
2026-03-19 21:29:54 +08:00
parent f6bf9e85a3
commit 8071a141ee
20 changed files with 36723 additions and 0 deletions
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15
validation_output/fragment_library_analysis/ring16_position_diversity.csv Normal file
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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
3,1048,121,0.11545801526717557,2.1513093369119027,0.4485828387328402,0.7727580364590483,5.097328244274809,2.0,7.125515417214252,5.0,1,39,38
4,595,70,0.11764705882352941,2.4817848918166048,0.584156213064148,0.7382343170047687,6.894117647058824,2.0,6.017946467329047,12.5,1,18,17
5,54,2,0.037037037037037035,0.0922160573371918,0.13303964861069892,0.8,1.0,1.0,0.0,0.0,1,1,0
6,536,68,0.12686567164179105,1.3059540474767763,0.30950388972503856,0.8133239394372517,2.9402985074626864,1.0,4.444116006032291,0.0,1,20,19
7,23,4,0.17391304347826086,1.1877750348323688,0.8567985762221871,0.86,2.5652173913043477,1.0,3.4113122166840055,0.0,1,10,9
8,123,4,0.032520325203252036,0.2372288446747181,0.171124438884017,0.7915343915343915,1.016260162601626,1.0,0.1795993661331262,0.0,1,3,2
9,734,41,0.055858310626702996,1.472202321733401,0.39643833357458974,0.8284402664223979,2.310626702997275,1.0,3.280936828670794,0.0,1,17,16
10,993,7,0.007049345417925478,0.14975384152906807,0.07695825092529042,0.8712928851639762,1.0433031218529707,1.0,0.6755237166842796,0.0,1,14,13
11,249,8,0.0321285140562249,0.41116030451725305,0.1977263107791457,0.8041654723607728,1.3895582329317269,1.0,3.5978646341022595,0.0,1,41,40
12,930,99,0.1064516129032258,2.251679166978565,0.49001532939616665,0.8394325303461457,3.6268817204301076,3.0,3.4290862065303043,2.0,1,21,20
13,876,198,0.22602739726027396,3.9101740989981857,0.7394055701617327,0.5841396079985519,15.501141552511415,13.0,9.597433474135945,11.0,1,36,35
14,1065,6,0.005633802816901409,0.6717715558650733,0.3749228439431623,0.848458035826457,1.267605633802817,1.0,0.5852108438838486,1.0,1,14,13
15,747,13,0.01740294511378849,0.8945290630874894,0.3487511597393803,0.8168500968741627,2.0174029451137887,1.0,1.7641278118940684,3.0,1,13,12
16,135,8,0.05925925925925926,0.8626190356587518,0.4148320683071004,0.9006253315127155,1.9851851851851852,2.0,1.4141359627921224,0.5,1,13,12
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 1048 121 0.11545801526717557 2.1513093369119027 0.4485828387328402 0.7727580364590483 5.097328244274809 2.0 7.125515417214252 5.0 1 39 38
3 4 595 70 0.11764705882352941 2.4817848918166048 0.584156213064148 0.7382343170047687 6.894117647058824 2.0 6.017946467329047 12.5 1 18 17
4 5 54 2 0.037037037037037035 0.0922160573371918 0.13303964861069892 0.8 1.0 1.0 0.0 0.0 1 1 0
5 6 536 68 0.12686567164179105 1.3059540474767763 0.30950388972503856 0.8133239394372517 2.9402985074626864 1.0 4.444116006032291 0.0 1 20 19
6 7 23 4 0.17391304347826086 1.1877750348323688 0.8567985762221871 0.86 2.5652173913043477 1.0 3.4113122166840055 0.0 1 10 9
7 8 123 4 0.032520325203252036 0.2372288446747181 0.171124438884017 0.7915343915343915 1.016260162601626 1.0 0.1795993661331262 0.0 1 3 2
8 9 734 41 0.055858310626702996 1.472202321733401 0.39643833357458974 0.8284402664223979 2.310626702997275 1.0 3.280936828670794 0.0 1 17 16
9 10 993 7 0.007049345417925478 0.14975384152906807 0.07695825092529042 0.8712928851639762 1.0433031218529707 1.0 0.6755237166842796 0.0 1 14 13
10 11 249 8 0.0321285140562249 0.41116030451725305 0.1977263107791457 0.8041654723607728 1.3895582329317269 1.0 3.5978646341022595 0.0 1 41 40
11 12 930 99 0.1064516129032258 2.251679166978565 0.49001532939616665 0.8394325303461457 3.6268817204301076 3.0 3.4290862065303043 2.0 1 21 20
12 13 876 198 0.22602739726027396 3.9101740989981857 0.7394055701617327 0.5841396079985519 15.501141552511415 13.0 9.597433474135945 11.0 1 36 35
13 14 1065 6 0.005633802816901409 0.6717715558650733 0.3749228439431623 0.848458035826457 1.267605633802817 1.0 0.5852108438838486 1.0 1 14 13
14 15 747 13 0.01740294511378849 0.8945290630874894 0.3487511597393803 0.8168500968741627 2.0174029451137887 1.0 1.7641278118940684 3.0 1 13 12
15 16 135 8 0.05925925925925926 0.8626190356587518 0.4148320683071004 0.9006253315127155 1.9851851851851852 2.0 1.4141359627921224 0.5 1 13 12