| name | proteomics-structural |
| description | Structural proteomics and cross-linking MS analysis using XlinkX, pLink, or xiSEARCH. |
| version | 0.1.0 |
| author | OmicsClaw |
| license | MIT |
| tags | ["proteomics","structural","cross-linking","XL-MS","XlinkX","pLink"] |
| metadata | {"omicsclaw":{"domain":"proteomics","emoji":"🏗️","trigger_keywords":["structural proteomics","cross-linking MS","XL-MS","XlinkX","pLink","xiSEARCH"],"allowed_extra_flags":["--method"],"legacy_aliases":["struct-proteomics"],"saves_h5ad":false}} |
🏗️ Structural Proteomics
Cross-linking mass spectrometry (XL-MS) analysis. Identifies protein-protein interaction interfaces and distance constraints.
CLI Reference
python omicsclaw.py run struct-proteomics --demo
python omicsclaw.py run struct-proteomics --input <data.csv> --output <dir>
Parameters
| Parameter | Default | Description |
|---|
--method | xlinkx | xlinkx, plink, or xisearch |
Why This Exists
- Without it: Identifying inter-linked peptides is a computational nightmare computationally mapping combinatorial massive search spaces
- With it: Efficiently deconvolutes cross-linker mass shifts to prove physical protein-protein interactions
- Why OmicsClaw: Standardizes structural XL-MS parsing which is traditionally highly vendor-locked
Workflow
- Calculate: Generate combinatorial databases based on cross-linker specificity.
- Execute: Score intra- and inter-peptide linkages.
- Assess: Estimate coordinate FDR constraints.
- Generate: Output structural distance restraints.
- Report: Synthesize 2D interaction network topologies.
Example Queries
- "Analyze cross-linking MS data with XlinkX"
- "Find protein interactions from this pLink output"
Output Structure
output_directory/
├── report.md
├── result.json
├── crosslinks.csv
├── figures/
│ └── interaction_network.png
├── tables/
│ └── specific_linkages.csv
└── reproducibility/
├── commands.sh
├── requirements.txt
└── checksums.sha256
Safety
- Local-first: Strict offline processing without external upload.
- Disclaimer: Requires OmicsClaw reporting structures and disclaimers.
- Audit trail: Hyperparameters and operational flow states are logged fully.
Integration with Orchestrator
Trigger conditions:
- Automatically invoked dynamically based on tool metadata and user intent matching.
Chaining partners:
data-import — Upstream format parsing
Citations