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455 changes: 314 additions & 141 deletions README.md

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7,062 changes: 7,062 additions & 0 deletions data/cached_structures/1U19.pdb

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386 changes: 386 additions & 0 deletions data/website/index.html

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7,062 changes: 7,062 additions & 0 deletions examples/custom_annotation_ex/1U19.pdb

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position,color,style,label
124,red,sphere,M124T (Missense)
296,yellow,stick,Retinal Site
10,blue,cartoon,N-Terminus
11,blue,cartoon,
12,blue,cartoon,
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# OPTICS Structure Annotation Script
load 1U19.pdb
hide everything
bg_color white
show cartoon, chain A
color white, chain A
set cartoon_transparency, 0.2, chain A

# --- Annotations ---
select site_124, chain A and resi 124
color red, site_124
show spheres, site_124
set sphere_scale, 1.2, site_124
label site_124 and n. ca, 'M124T (Missense)'
select site_296, chain A and resi 296
color yellow, site_296
show sticks, site_296
label site_296 and n. ca, 'Retinal Site'
select site_10, chain A and resi 10
color blue, site_10
set cartoon_transparency, 0.0, site_10
label site_10 and n. ca, 'N-Terminus'
select site_11, chain A and resi 11
color blue, site_11
set cartoon_transparency, 0.0, site_11
select site_12, chain A and resi 12
color blue, site_12
set cartoon_transparency, 0.0, site_12

# --- Final Settings ---
deselect
orient
ray 1000, 1000
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# OPTICS Structure Annotation Script (ChimeraX)
open 1U19.pdb
hide atoms
hide cartoons
set bgColor black
show /A cartoons
color /A gray
transparency /A 20 target c

# --- Annotations ---
color /A:124 red
show /A:124 atoms
style /A:124 sphere
label /A:124 text "M124T (Missense)"
color /A:296 yellow
show /A:296 atoms
style /A:296 stick
label /A:296 text "Retinal Site"
color /A:10 blue
transparency /A:10 0 target c
label /A:10 text "N-Terminus"
color /A:11 blue
transparency /A:11 0 target c
color /A:12 blue
transparency /A:12 0 target c

view
2,862 changes: 2,862 additions & 0 deletions examples/ex_structures/C_phantasticus_LWS1_esmfold.pdb

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2,810 changes: 2,810 additions & 0 deletions examples/ex_structures/C_phantasticus_LWS2_esmfold.pdb

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3 changes: 3 additions & 0 deletions examples/ex_structures/structural_validation_results.csv
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accession,sequence_length,mapped_lysine_pdb_id,backbone_rmsd,lysine_nz_distance_A
C_phantasticus_LWS1,359,310,9.250225342988399,3.3669949
C_phantasticus_LWS2,354,307,8.915429050281164,4.109282
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Selected Options...
input_sequence: D:/safra/Github/optics/examples/optics_struct_comparison_ex.fasta
report_dir: D:\safra\Github\optics\examples/optics_on_fish_paralog_test_2026-03-10_13-13-45
output_file: fish_paralog_test
model: whole-dataset-mnm
encoding_method: aa_prop
tolerate_non_standard_aa: True
tolerate_incomplete_seqs: False
blastp: True
blastp_report: blastp_report.txt
refseq: bovine
custom_ref_file: None
bootstrap: True
visualize_bootstrap: True
bootstrap_viz_file: bootstrap_viz
save_as: svg
full_spectrum_xaxis: False
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query_id,status,closest_match_id,match_species,match_opsin_family,match_accession,match_lambda_max,percent_identity,alignment_length,mismatches,gap_opens,e_value,differences_from_match
C_phantasticus_LWS2,Success,S698,lwsanc_pigmenti_sp.,LWS,lwsanc_pigmenti,564.0,79.251,347,71,1,0.0,E2D; A6E; I8A; N14S; V25E; D30H; A39L; C40T; T41S; L52V; V81I; I84L; I88V; I95V; I111V; Y115F; V116T; V119T; A123T; G124A; V130I; R147K; W152L; T154A; I158V; I162V; A164S; I165A; L166V; K201Q; T206V; L208M; F209I; L214I; V218I; I221L; F225Q; S228W; H231R; S232A; R248K; T251S; I255V; V258I; F261Y; V262C; I263F; A269T; T270F; T273C; S275A; C277A; W283F; T287A; S289A; L290M; G297S; L318M; E329D; I334V; T335S; S337T; T339K; T344S; A345V; -347P; -348A
C_phantasticus_LWS1,Success,S197,Carassius_auratus,LWS,L11867.1,560.9,85.794,359,49,2,0.0,I8M; D25E; I39L; V46F; I49V; L50A; I84L; I89L; V96T; I99F; Y100F; L109M; I112F; Y115F; A118S; A119V; I137V; E150A; T154S; T160S; L165A; F166I; Y178F; N195S; R201Q; V205I; T206V; L209I; L214I; S217A; V218I; F221L; C225A; M228L; A232T; L259F; F271C; V272A; G275A; T276A; Y278N; Y318M; M320L
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Name !color
C_phantasticus_LWS1 #b3ff00
C_phantasticus_LWS2 #1eff00
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Names Single_Prediction Prediction_Means Prediction_Medians Prediction_Lower_Bounds Prediction_Upper_Bounds Std_Deviation %Identity_Nearest_VPOD_Sequence Sequence_Length Lmax_Hex_Color
C_phantasticus_LWS1 556.6 555.0 555.0 549.4 560.2 2.9 85.794 359 #b3ff00
C_phantasticus_LWS2 522.4 514.9 515.3 500.1 529.1 8.8 79.251 354 #1eff00
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TREE_COLORS
SEPARATOR TAB
DATA
C_phantasticus_LWS1 label_background #b3ff00
C_phantasticus_LWS2 label_background #1eff00
17 changes: 17 additions & 0 deletions examples/optics_on_optics_results_2026-01-26_15-46-29/arg_log.txt
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Selected Options...
input_sequence: D:/safra/Github/optics/examples/optics_ex_short.fasta
report_dir: D:/safra/Github/optics/examples/optics_on_optics_results_2026-01-26_15-46-29
output_file: optics_results
model: whole-dataset-mnm
encoding_method: aa_prop
tolerate_non_standard_aa: True
tolerate_incomplete_seqs: False
blastp: True
blastp_report: blastp_report.txt
refseq: bovine
custom_ref_file: None
bootstrap: True
visualize_bootstrap: True
bootstrap_viz_file: bootstrap_viz
save_as: svg
full_spectrum_xaxis: False
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query_id,status,closest_match_id,match_species,match_opsin_family,match_accession,match_lambda_max,percent_identity,alignment_length,mismatches,gap_opens,e_value,differences_from_match
Bombus_impatiens|347,Success,MNM1655,Bombus_ impatiens,"opsin, ultraviolet-sensitive [Bombus impatiens]",NP_001267052.1,352.0,100.0,371,0,0,0.0,No Differences
Bombus_impatiens|424,Success,S801,Apis_cerana,,AB355817,430.0,87.302,378,47,1,0.0,E3K; H13Y; G23A; I25P; Y30H; W35F; F39L; V52L; P67S; A71P; M100I; A112V; A114S; S125A; F178Y; L183F; E194D; Q196E; M205T; S206C; T217I; V220I; Y221L; Q225R; Q228N; R235K; V246A; L248V; M273L; A276V; F277Y; I286V; L293V; H335S; S337A; A338T; V340A; S347T
Bombus_impatiens|539,Success,MNM1706,Apis_mellifera,,U26026,529.0,88.889,378,40,2,0.0,S3A; A4V; L5S; A14N; H33N; F37Y; L49M; I53V; D83N; T149S; L155I; L158I; G159A; I166G; S193N; D197G; I198L; V199L; V201A; I204L; L205V; L206C; S208G; F214V; W221Y; Y225F; W273F; S277N; Y287F; A328S; P329-; T330S; T334V; V337T
Neogonodactylus_oerstedii|383,Success,MNM1565,Neogonodactylus_oerstedii,SWS/UVS,STO|Neoer|UVS|AIF73508,383.0,100.0,368,0,0,0.0,A348-
Neogonodactylus_oerstedii|334,Success,MNM1700,Neogonodactylus_oerstedii,SWS/UVS,STO|Neoer|UVS|AIF73507,388.0,100.0,349,0,0,0.0,No Differences
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