Mercurial > repos > bimib > cobraxy
diff COBRAxy/docs/tools/README.md @ 492:4ed95023af20 draft
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author | francesco_lapi |
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date | Tue, 30 Sep 2025 14:02:17 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/COBRAxy/docs/tools/README.md Tue Sep 30 14:02:17 2025 +0000 @@ -0,0 +1,154 @@ +# Tool| Tool | Purpose | Input | Output | +|------|---------|--------|---------| +| [RAS Generator](ras-generator.md) | Compute reaction activity scores | Gene expression + GPR rules | RAS values | +| [RPS Generator](rps-generator.md) | Compute reaction propensity scores | Metabolite abundance | RPS values | +| [MAREA](marea.md) | Statistical pathway enrichment | RAS/RPS data | Enriched maps + statistics | +| [RAS to Bounds](ras-to-bounds.md) | Apply RAS constraints to model | RAS + SBML model | Constrained bounds | +| [Flux Simulation](flux-simulation.md) | Sample metabolic fluxes | Constrained model | Flux distributions | +| [Flux to Map](flux-to-map.md) | Visualize flux data on maps | Flux samples + statistical comparison | Color-coded pathway maps | +| [Model Setting](metabolic-model-setting.md) | Extract model components | SBML/JSON/MAT/YML model | Tabular model data | +| [Tabular to Model](tabular-to-model.md) | Create COBRA models | Tabular reaction data | SBML/JSON/MAT/YAML models | +| [MAREA Cluster](marea-cluster.md) | Cluster analysis | Expression/RAS/RPS/flux data | Sample clusters + validation plots |ation + +Complete reference for all COBRAxy tools with parameters, examples, and usage guidelines. + +## Available Tools + +| Tool | Purpose | Input | Output | +|------|---------|--------|--------| +| [RAS Generator](ras-generator.md) | Compute reaction activity scores | Gene expression + GPR rules | RAS values | +| [RPS Generator](rps-generator.md) | Compute reaction propensity scores | Metabolite abundance | RPS values | +| [MAREA](marea.md) | Statistical pathway enrichment | RAS/RPS data | Enriched maps + statistics | +| [RAS to Bounds](ras-to-bounds.md) | Apply RAS constraints to model | RAS + SBML model | Constrained bounds | +| [Flux Simulation](flux-simulation.md) | Sample metabolic fluxes | Constrained model | Flux distributions | +| [Flux to Map](flux-to-map.md) | Visualize flux data on maps | Flux samples + statistical comparison | Color-coded pathway maps | +| [Model Setting](metabolic-model-setting.md) | Extract model components | SBML/JSON/MAT/YML model | Tabular model data | +| [MAREA Cluster](marea-cluster.md) | Cluster analysis | Expression/RAS/RPS/flux data | Sample clusters + validation plots | + +## Common Parameters + +All tools share these basic parameters: + +- **`-td, --tool_dir`**: COBRAxy installation directory (required) +- **`-in, --input`**: Input dataset file +- **`-idop, --output_dir`**: Output directory for results +- **`-rs, --rules_selector`**: Built-in model (ENGRO2, Recon, HMRcore) + +## Analysis Workflows + +**Enrichment Analysis**: Gene Expression → RAS Generator → MAREA → Pathway Maps + +**Flux Simulation**: Gene Expression → RAS Generator → RAS to Bounds → Flux Simulation → Flux to Map + +## Usage Patterns + +### Command Line Usage +```bash +# Basic pattern for all tools +tool_name -td $(pwd) [tool-specific options] + +# Example: Generate RAS scores +ras_generator -td $(pwd) -in expression.tsv -ra ras_output.tsv -rs ENGRO2 +``` + +### Python API Usage +```python +import tool_module + +# All tools accept argument lists +args = ['-td', '/path/to/cobraxy', '-in', 'input.tsv', '-out', 'output.tsv'] +tool_module.main(args) +``` + +### Galaxy Integration +All tools include Galaxy XML wrappers for web-based usage through the Galaxy interface. + +## Parameter Reference + +### File Format Requirements + +**Gene Expression Files** +- Format: TSV (tab-separated values) +- Structure: Genes (rows) × Samples (columns) +- First column: Gene IDs (HGNC, Ensembl, etc.) +- Subsequent columns: Expression values + +**Metabolite Files** +- Format: TSV (tab-separated values) +- Structure: Metabolites (rows) × Samples (columns) +- First column: Metabolite names +- Subsequent columns: Abundance values + +**Model Files** +- Format: SBML (.xml) or tabular rules (.tsv) +- Content: Metabolic network with GPR rules + +### Built-in Models + +| Model | Organism | Reactions | Genes | Best For | +|-------|----------|-----------|-------|----------| +| **ENGRO2** | Human | ~2,000 | ~500 | Focused analysis, faster computation | +| **Recon** | Human | ~10,000 | ~2,000 | Comprehensive metabolism | +| **HMRcore** | Human | ~5,000 | ~1,000 | Balanced coverage | + +## Tool Selection Guide + +### Choose Your Analysis Path + +**For Pathway Enrichment** +1. [RAS Generator](ras-generator.md) → Generate activity scores +2. [RPS Generator](rps-generator.md) → Generate propensity scores (optional) +3. [MAREA](marea.md) → Statistical analysis and visualization + +**For Flux Analysis** +1. [RAS Generator](ras-generator.md) → Generate activity scores +2. [RAS to Bounds](ras-to-bounds.md) → Apply constraints +3. [Flux Simulation](flux-simulation.md) → Sample fluxes +4. [Flux to Map](flux-to-map.md) → Create visualizations + +**For Model Exploration** +1. [Model Setting](metabolic-model-setting.md) → Extract model info +2. Analyze model structure and gene coverage + +**For Sample Classification** +1. Generate RAS/RPS scores +2. [MAREA Cluster](marea-cluster.md) → Cluster samples + + + +## Troubleshooting + +### Common Issues Across Tools + +**File Path Problems** +- Use absolute paths when possible +- Ensure all input files exist before starting +- Check write permissions for output directories + +**File Issues** +- Check file paths and permissions +- Verify input file formats +- Ensure sufficient disk space + +**Model Issues** +- Verify model file format and gene ID consistency +- Check gene ID mapping between data and model +- Use built-in models to avoid compatibility issues + +### Getting Help + +For tool-specific issues: +1. Check individual tool documentation +2. Review parameter requirements and formats +3. Test with smaller datasets first +4. Consult [troubleshooting guide](../troubleshooting.md) + +## Contributing + +Help improve tool documentation: +- Report unclear instructions +- Suggest additional examples +- Contribute usage patterns +- Fix documentation errors + +Each tool page includes detailed parameter descriptions, examples, and troubleshooting tips. Select a tool from the sidebar to get started! \ No newline at end of file