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Add OrthoFinder orthogroups, rename orthogroup columns, update piper25 and processed files (#5)

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- Add OrthoFinder orthogroups, rename orthogroup columns, update piper25 and processed files (61430c8de625ec2e1b7feac14e38918ac334bcf2)
- Add OrthoFinder orthogroups, rename orthogroup columns, update piper25 and processed files (part 2) (51a098eb973f2d8346903019556675c640ef98ae)
- Add OrthoFinder orthogroups, rename orthogroup columns, update piper25 and processed files (part 3) (cf7ef3dac4d54d15ef4c730ba0783e3f1410465f)

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  1. .gitattributes +4 -0
  2. README.md +9 -3
  3. external/molecular_networks/gnps2/fbmn_global.cys +2 -2
  4. external/orthogroups/orthofinder/logs/slurm-2953776.out +113 -0
  5. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Log.txt +30 -0
  6. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Orthogroups/Orthogroups.GeneCount.tsv +0 -0
  7. processed/scoring/gene_expr.npy → external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Orthogroups/Orthogroups.tsv +2 -2
  8. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Orthogroups/Orthogroups_UnassignedGenes.tsv +0 -0
  9. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Phylogenetically_Misplaced_Genes/piper06.txt +10 -0
  10. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Phylogenetically_Misplaced_Genes/piper20.txt +27 -0
  11. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Phylogenetically_Misplaced_Genes/piper25.txt +35 -0
  12. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Phylogenetically_Misplaced_Genes/piper26.txt +44 -0
  13. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Phylogenetically_Misplaced_Genes/piper27.txt +77 -0
  14. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Phylogenetically_Misplaced_Genes/piper32.txt +73 -0
  15. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Phylogenetically_Misplaced_Genes/piper54.txt +13 -0
  16. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Phylogenetically_Misplaced_Genes/piper55.txt +15 -0
  17. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Phylogenetically_Misplaced_Genes/piper56.txt +34 -0
  18. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Species_Tree/Orthogroups_for_concatenated_alignment.txt +1540 -0
  19. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Species_Tree/SpeciesTree_rooted.txt +1 -0
  20. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Species_Tree/SpeciesTree_rooted_node_labels.txt +1 -0
  21. processed/scoring/net3d.npy → external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/WorkingDirectory/clusters_OrthoFinder_I1.5.txt_id_pairs.txt +2 -2
  22. processed/scoring/gene_og_row.npy → external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/SequenceIDs.txt +2 -2
  23. external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/SpeciesIDs.txt +13 -0
  24. processed/scoring/gene_species_col.npy → external/orthogroups/sonicpd/graph_only/not_assigned_genes.ortholog_groups.tsv +2 -2
  25. external/orthogroups/sonicpd/graph_only/ortholog_groups.tsv +2 -2
  26. external/orthogroups/sonicpd/graph_only/run_info.txt +19 -18
  27. interim/rnaseq_clstr/piper25/transcriptome_clstr.pep +2 -2
  28. interim/rnaseq_clstr/piper25/transcriptome_clstr.pep.clstr +2 -2
  29. processed/ftable_clean.csv +2 -2
  30. processed/ntable_clean.csv +2 -2
  31. processed/proteomes/piper06/blastDB/piper06.pin +1 -1
  32. processed/proteomes/piper06/blastDB/piper06.pjs +1 -1
  33. processed/proteomes/piper06/proteome.csv +2 -2
  34. processed/proteomes/piper09/blastDB/piper09.pin +1 -1
  35. processed/proteomes/piper09/blastDB/piper09.pjs +1 -1
  36. processed/proteomes/piper09/proteome.csv +2 -2
  37. processed/proteomes/piper10/blastDB/piper10.pin +1 -1
  38. processed/proteomes/piper10/blastDB/piper10.pjs +1 -1
  39. processed/proteomes/piper10/proteome.csv +2 -2
  40. processed/proteomes/piper12/blastDB/piper12.pin +1 -1
  41. processed/proteomes/piper12/blastDB/piper12.pjs +1 -1
  42. processed/proteomes/piper12/proteome.csv +2 -2
  43. processed/proteomes/piper20/blastDB/piper20.pin +1 -1
  44. processed/proteomes/piper20/blastDB/piper20.pjs +1 -1
  45. processed/proteomes/piper20/proteome.csv +2 -2
  46. processed/proteomes/piper23/blastDB/piper23.pin +1 -1
  47. processed/proteomes/piper23/blastDB/piper23.pjs +1 -1
  48. processed/proteomes/piper23/proteome.csv +2 -2
  49. processed/proteomes/piper25/blastDB/piper25.pdb +1 -1
  50. processed/proteomes/piper25/blastDB/piper25.phr +2 -2
.gitattributes CHANGED
@@ -567,3 +567,7 @@ raw/lcms/rawfiles/202312_94_P25-Root-r3_1uL.mzML filter=lfs diff=lfs merge=lfs -
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+ external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Orthogroups/Orthogroups.tsv filter=lfs diff=lfs merge=lfs -text
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+ external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/WorkingDirectory/clusters_OrthoFinder_I1.5.txt_id_pairs.txt filter=lfs diff=lfs merge=lfs -text
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+ external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/SequenceIDs.txt filter=lfs diff=lfs merge=lfs -text
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+ external/orthogroups/sonicpd/graph_only/not_assigned_genes.ortholog_groups.tsv filter=lfs diff=lfs merge=lfs -text
README.md CHANGED
@@ -37,7 +37,9 @@ data/
37
  │ ├── molecular_networks/
38
  │ │ └── gnps2/ # GNPS2 feature-based molecular networking results
39
  │ ├── sirius/ # SIRIUS results: CSI:FingerID structures, CANOPUS classes
40
- │ ├── orthogroups/sonicpd/ # SonicParanoid orthogroups
 
 
41
  │ ├── speclibs/ # MS/MS spectral libraries for annotation in MZmine
42
  │ ├── known_enzymes/ # known enzymes table
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  │ ├── customDB.csv # manually curated list of known LC-MS features, for targeted feature detection in MZmine
@@ -47,8 +49,12 @@ data/
47
  ├── ftable_clean.csv # LC-MS feature table
48
  ├── ntable_clean.csv # GNPS2 node table, for Cytoscape
49
  ├── proteomes/piperNN/ # proteome.pep, proteome.csv, blastDB/
50
- ├── proteomes_all.csv # all proteomes with orthogroups
51
- └── scoring/ # input arrays for network-orthogroup scoring (.npy)
52
  ```
53
 
 
 
 
 
 
54
  `scripts/README.md` in the [code repository](https://github.com/titodamiani/PiperNET) describes how each file is made.
 
37
  │ ├── molecular_networks/
38
  │ │ └── gnps2/ # GNPS2 feature-based molecular networking results
39
  │ ├── sirius/ # SIRIUS results: CSI:FingerID structures, CANOPUS classes
40
+ │ ├── orthogroups/
41
+ │ │ ├── sonicpd/ # SonicParanoid orthogroups and the genes in no orthogroup
42
+ │ │ └── orthofinder/ # OrthoFinder orthogroups, MCL clusters, species tree and run log
43
  │ ├── speclibs/ # MS/MS spectral libraries for annotation in MZmine
44
  │ ├── known_enzymes/ # known enzymes table
45
  │ ├── customDB.csv # manually curated list of known LC-MS features, for targeted feature detection in MZmine
 
49
  ├── ftable_clean.csv # LC-MS feature table
50
  ├── ntable_clean.csv # GNPS2 node table, for Cytoscape
51
  ├── proteomes/piperNN/ # proteome.pep, proteome.csv, blastDB/
52
+ └── proteomes_all.csv # all proteomes with SonicParanoid and OrthoFinder orthogroups
 
53
  ```
54
 
55
+ ## IDs
56
+ - `ftable_clean.csv` and `ntable_clean.csv`: `network_id` > 0 is a molecular network. A singleton feature is its own network, with `network_id` = -`feat_id`.
57
+ - `proteomes_all.csv`: 4 columns per orthogroup tool, with the prefix `sonicpd_` (SonicParanoid) or `orthofinder_` (OrthoFinder): `_id`, `_size` (genes), `_sp_in_grp` (species), `_intersp` (species joined with `;`).
58
+ - A singleton transcript is its own orthogroup, with a negative ID (-1, -2, ...). `sonicpd_id` starts at 1. `orthofinder_id` is the number in the OrthoFinder ID (`OG0000123` is 123), so it starts at 0.
59
+
60
  `scripts/README.md` in the [code repository](https://github.com/titodamiani/PiperNET) describes how each file is made.
external/molecular_networks/gnps2/fbmn_global.cys CHANGED
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external/orthogroups/orthofinder/logs/slurm-2953776.out ADDED
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1
+
2
+ 2026-10-13 12:54:50 : Starting OrthoFinder v3.1.5
3
+ 32 thread(s) for highly parallel tasks (BLAST searches etc.)
4
+ 4 thread(s) for OrthoFinder algorithm
5
+
6
+ OrthoFinder version 3.1.5 Copyright (C) 2014 David Emms
7
+
8
+ Results directory:
9
+  /uochb/project/pluskal_group/pipernet/data/rnaseq/external/orthogroups/ortho
10
+ finder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_29537
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+ 76/
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+
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+ Checking required programs are installed
14
+ ========================================
15
+ Test can run "mcl" - ok
16
+ Test can run "famsa" - ok
17
+ Test can run "fasttree" - ok
18
+ Using previously calculated BLAST results in
19
+ /uochb/project/pluskal_group/pipernet/data/rnaseq/external/orthogroups/orthofind
20
+ er/results/Results_Oct13/WorkingDirectory/
21
+
22
+ Running OrthoFinder algorithm
23
+ -----------------------------
24
+ 2026-10-13 12:54:55 : Initial processing of each species
25
+ Processing... ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 13/13 0:12:57
26
+ 2026-10-13 13:07:53 : Connected putative homologues
27
+ Processing... ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 13/13 0:01:01
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+
29
+ WARNING: program called by OrthoFinder produced output to stderr
30
+
31
+ Command: mcl
32
+ /uochb/project/pluskal_group/pipernet/data/rnaseq/external/orthogroups/orthofind
33
+ er/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/W
34
+ orkingDirectory/OrthoFinder_graph.txt -I 1.5 -o
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+ /uochb/project/pluskal_group/pipernet/data/rnaseq/external/orthogroups/orthofind
36
+ er/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/W
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+ orkingDirectory/clusters_OrthoFinder_I1.5.txt -te 4 -V all
38
+
39
+ stdout:
40
+ b''
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+ stderr:
42
+ b' cut <1> instances of overlap\n'
43
+ 2026-10-13 13:23:10 : Ran MCL
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+
45
+ Writing orthogroups to file
46
+ ---------------------------
47
+ 2026-10-13 13:27:03 : Done orthogroups
48
+
49
+ Analysing Orthogroups
50
+ =====================
51
+ 2026-10-13 13:27:04 : Starting MSA/Trees
52
+ Species tree: Using 1540 orthogroups with minimum of 92.3% of species having
53
+ single-copy genes in any orthogroup
54
+
55
+ Inferring multiple sequence alignments for species tree
56
+ -------------------------------------------------------
57
+ Processing... ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1540/1540 0:00:23
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+
59
+ Inferring remaining multiple sequence alignments and gene trees
60
+ ---------------------------------------------------------------
61
+ Processing... ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 165084/165084 0:29:58
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+ 2026-10-13 13:57:42 : Done MSA/Trees
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+
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+ Best outgroup(s) for species tree
65
+ ---------------------------------
66
+ 2026-10-13 13:57:42 : Starting STRIDE
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+ 2026-10-13 14:04:30 : Done STRIDE
68
+ Observed 632 well-supported, non-terminal duplications. 594 support the best
69
+ root and 38 contradict it.
70
+ Best outgroup for species tree:
71
+ piper23, piper09
72
+
73
+ Reconciling gene trees and species tree
74
+ ---------------------------------------
75
+ Outgroup: piper23, piper09
76
+ 2026-10-13 14:04:30 : Starting reconciliation and orthologues
77
+ 2026-10-13 14:04:30 : Inferring orthologues from gene trees
78
+ Processing... ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 91855/91855 0:01:31
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+ 2026-10-13 14:06:01 : Done of orthologues
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+
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+ Writing results files
82
+ =====================
83
+ 2026-10-13 14:06:07 : Start writing hierarchical orthogroups files
84
+ 2026-10-13 14:06:07 : Converting MSA/Trees
85
+ 2026-10-13 14:11:47 : Updating MSA/Trees
86
+ 2026-10-13 14:17:47 : Done updating MSA/Trees
87
+ Processing... ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 122764/122764 0:01:45
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+ 2026-10-13 14:21:00 : Done writing files
89
+
90
+ Summary:
91
+ OrthoFinder assigned 1510954 genes (86.7% of total) to 226008 orthogroups.
92
+ 50% of genes were in orthogroups with 9 or more genes (G50 was 9) and were
93
+ contained in the largest 51388 orthogroups (O50 was 51388).
94
+ There were 10279 orthogroups with all species present and 752 of these
95
+ consisted entirely of single-copy genes.
96
+
97
+ Results directory:
98
+  /uochb/project/pluskal_group/pipernet/data/rnaseq/external/orthogroups/ortho
99
+ finder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_29537
100
+ 76/
101
+
102
+
103
+ CITATION:
104
+  When publishing work that uses OrthoFinder please cite:
105
+  Emms D.M., Liu Y., Belcher L., Holmes J. & Kelly S. (2025), bioRxiv ]8;id=4542015;https://doi.org/10.1101/2025.07.15.664860\https://doi.org/10.1101/2025.07.15.664860]8;;\
106
+  Emms D.M. & Kelly S. (2019), Genome Biology 20:238
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+
108
+  If you use the species tree in your work then please also cite:
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+  Emms D.M. & Kelly S. (2017), MBE 34(12): 3267-3278
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+  Emms D.M. & Kelly S. (2018), bioRxiv ]8;id=4542019;https://doi.org/10.1101/267914\https://doi.org/10.1101/267914]8;;\
111
+
112
+ OrthoFinder finished in 5255.456802s
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+
external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/Log.txt ADDED
@@ -0,0 +1,30 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ 2026-10-13 12:54:50 : Started OrthoFinder version 3.1.5
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+ Command Line: /uochb/soft/users/titodamiani/conda-envs/orthofinder/bin/orthofinder -b /uochb/project/pluskal_group/pipernet/data/rnaseq/external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory -M msa -I 1.5 -t 32 -a 4 -n analysis_2953776
3
+
4
+ Search program: diamond
5
+ MSA program: famsa
6
+ Tree program: fasttree
7
+ Scoring matrix: BLOSUM62
8
+ Gap extend: 1
9
+ Gap open: 11
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+
11
+ WorkingDirectory_Base: /uochb/project/pluskal_group/pipernet/data/rnaseq/external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/
12
+
13
+ Species used:
14
+ 0: piper06.pep
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+ 1: piper09.pep
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+ 2: piper10.pep
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+ 3: piper12.pep
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+ 4: piper20.pep
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+ 5: piper23.pep
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+ 6: piper25.pep
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+ 7: piper26.pep
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+ 8: piper27.pep
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+ 9: piper32.pep
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+ 10: piper54.pep
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+ 11: piper55.pep
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+ 12: piper56.pep
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+
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+ FN_Orthogroups: /uochb/project/pluskal_group/pipernet/data/rnaseq/external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/WorkingDirectory/clusters_OrthoFinder_I1.5.txt_id_pairs.txt
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+ WorkingDirectory_Trees: /uochb/project/pluskal_group/pipernet/data/rnaseq/external/orthogroups/orthofinder/results/Results_Oct13/WorkingDirectory/OrthoFinder/Results_analysis_2953776/WorkingDirectory/
30
+ 2026-10-13 14:22:25 : OrthoFinder run completed
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