diff COBRAxy/docs/tools/README.md @ 492:4ed95023af20 draft

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author francesco_lapi
date Tue, 30 Sep 2025 14:02:17 +0000
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+# 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!
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