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Add PeptideShaker import UI support for InstaNovo result files#570

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Add PeptideShaker import UI support for InstaNovo result files#570
BioGeek wants to merge 7 commits into
CompOmics:masterfrom
BioGeek:instanovo

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@BioGeek BioGeek commented Jun 22, 2026

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InstaNovo is a de novo peptide sequencing tool.

This PR updates the import UI for normalized CSV output from InstaNovo v1.2.2 in three modes:

  • InstaNovo: de novo peptide sequencing with the transformer-based InstaNovo model.
  • InstaNovo+: de novo peptide sequencing with the diffusion-based InstaNovo+ model.
  • InstaNovo with refinement: InstaNovo predictions refined with InstaNovo+.

Changes

  • Adds separate identification-file chooser filters for:
    • InstaNovo (.instanovo.csv, .instanovo.csv.gz)
    • InstaNovo+ (.instanovoplus.csv, .instanovoplus.csv.gz)
    • InstaNovo with refinement (.instanovo.refined.csv, .instanovo.refined.csv.gz)
  • Keeps refined output visible as its own workflow instead of grouping it under both InstaNovo and InstaNovo+.

De Novo Projects Without A FASTA

PeptideShaker can now create and open de novo only projects that have no protein sequence database, so InstaNovo results can be imported directly:

  • De novo only runs (no FASTA) produce a PSM level project with target/decoy FDR disabled.
  • An empty sequence provider is used; peptides are kept without protein mapping (the "peptide not matching to the database" filter no longer drops them when there is no database).
  • FastaSummary, gene mapping, protein inference, project export and the report Database field are skipped or guarded when the FASTA is null (previously this crashed with an NPE).
  • The empty target/decoy map no longer throws while estimating probabilities.
  • The New Project dialog allows creating a de novo project without a FASTA (after a confirmation); existing de novo projects open without prompting for a database.
  • Note: de novo projects have no target/decoy FDR. I intend to submit a follow-up PR where Winnow is used for de novo FDR control.

Commits: Support de novo only projects without a protein database, Handle de novo only projects in the GUI.

Implementation Notes

  • The actual CSV parsing support is introduced in the matching Compomics Utilities PR.
  • This PR updates the PeptideShaker import UI and the import/open pipeline to match those supported file types.

Screenshot

Screenshot From 2026-06-23 04-07-14

Tests

Ran:

mvn -Dtest=eu.isas.peptideshaker.test.fileimport.InstaNovoIdentificationFileUtilsTest,eu.isas.peptideshaker.test.cmd.PeptideShakerInstaNovoCLITest test
mvn -DskipTests -Dmaven.javadoc.skip=true package
  • PeptideShakerInstaNovoCLITest is an end-to-end CLI integration test: it runs the PeptideShaker command line on InstaNovo CSV output with no FASTA and verifies a PSM level project is created.

Merge Order

Recommended order:

  1. Add InstaNovo and InstaNovo+ import support compomics-utilities#73
  2. Add SearchGUI support for InstaNovo and InstaNovo+ searchgui#387
  3. This PR
  4. Add DeNovoGUI compatibility APIs to Utilities compomics-utilities#74
  5. Add InstaNovo support to DeNovoGUI denovogui#53
  6. Update SearchGUI recipe to 4.3.17 bioconda/bioconda-recipes#66604
  7. Update PeptideShaker recipe to 3.0.13 bioconda/bioconda-recipes#66603
  8. Expose InstaNovo workflows in online input form barsnes-group/peptide-shaker-online#30
  9. Bump PeptideShaker wrappers for InstaNovo support galaxyproteomics/tools-galaxyp#828

BioGeek added 3 commits June 22, 2026 22:36
PeptideShaker required a protein sequence database throughout project creation, so de novo only results (e.g. InstaNovo) could not be imported and crashed with an NPE. De novo only projects (no FASTA) are now created at the PSM level with target/decoy FDR disabled: an empty sequence provider is used, peptides are kept without protein mapping, and FASTA summary, gene mapping, protein inference, export and report sections are skipped or guarded. Opening such projects no longer requires a database. Note: de novo projects have no target/decoy FDR; winnow-based FDR control is planned for a later PR.
Allow creating a de novo only project from the New Project dialog without selecting a FASTA file (a PSM level project is created after a confirmation), and open de novo only projects without prompting for a database.
Runs the PeptideShaker command line on InstaNovo CSV output without a FASTA and verifies that a PSM level project is created.
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