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Add more scientific skills
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Timothy Kassis
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scientific-packages/bioservices/SKILL.md
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355
scientific-packages/bioservices/SKILL.md
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---
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name: bioservices
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description: Toolkit for accessing 40+ biological web services and databases programmatically. Use when working with protein sequences, gene pathways (KEGG), identifier mapping (UniProt), compound databases (ChEBI, ChEMBL), sequence analysis (BLAST), pathway interactions, gene ontology, or any bioinformatics data retrieval tasks requiring integration across multiple biological databases.
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---
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# BioServices
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## Overview
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BioServices is a Python package providing programmatic access to approximately 40 bioinformatics web services and databases. Use this skill to retrieve biological data, perform cross-database queries, map identifiers, analyze sequences, and integrate multiple biological resources in Python workflows. The package handles both REST and SOAP/WSDL protocols transparently.
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## When to Use This Skill
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Apply this skill when tasks involve:
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- Retrieving protein sequences, annotations, or structures from UniProt, PDB, Pfam
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- Analyzing metabolic pathways and gene functions via KEGG or Reactome
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- Searching compound databases (ChEBI, ChEMBL, PubChem) for chemical information
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- Converting identifiers between different biological databases (KEGG↔UniProt, compound IDs)
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- Running sequence similarity searches (BLAST, MUSCLE alignment)
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- Querying gene ontology terms (QuickGO, GO annotations)
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- Accessing protein-protein interaction data (PSICQUIC, IntactComplex)
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- Mining genomic data (BioMart, ArrayExpress, ENA)
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- Integrating data from multiple bioinformatics resources in a single workflow
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## Core Capabilities
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### 1. Protein Analysis
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Retrieve protein information, sequences, and functional annotations:
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```python
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from bioservices import UniProt
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u = UniProt(verbose=False)
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# Search for protein by name
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results = u.search("ZAP70_HUMAN", frmt="tab", columns="id,genes,organism")
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# Retrieve FASTA sequence
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sequence = u.retrieve("P43403", "fasta")
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# Map identifiers between databases
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kegg_ids = u.mapping(fr="UniProtKB_AC-ID", to="KEGG", query="P43403")
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```
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**Key methods:**
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- `search()`: Query UniProt with flexible search terms
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- `retrieve()`: Get protein entries in various formats (FASTA, XML, tab)
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- `mapping()`: Convert identifiers between databases
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Reference: `references/services_reference.md` for complete UniProt API details.
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### 2. Pathway Discovery and Analysis
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Access KEGG pathway information for genes and organisms:
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```python
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from bioservices import KEGG
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k = KEGG()
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k.organism = "hsa" # Set to human
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# Search for organisms
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k.lookfor_organism("droso") # Find Drosophila species
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# Find pathways by name
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k.lookfor_pathway("B cell") # Returns matching pathway IDs
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# Get pathways containing specific genes
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pathways = k.get_pathway_by_gene("7535", "hsa") # ZAP70 gene
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# Retrieve and parse pathway data
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data = k.get("hsa04660")
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parsed = k.parse(data)
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# Extract pathway interactions
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interactions = k.parse_kgml_pathway("hsa04660")
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relations = interactions['relations'] # Protein-protein interactions
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# Convert to Simple Interaction Format
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sif_data = k.pathway2sif("hsa04660")
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```
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**Key methods:**
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- `lookfor_organism()`, `lookfor_pathway()`: Search by name
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- `get_pathway_by_gene()`: Find pathways containing genes
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- `parse_kgml_pathway()`: Extract structured pathway data
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- `pathway2sif()`: Get protein interaction networks
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Reference: `references/workflow_patterns.md` for complete pathway analysis workflows.
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### 3. Compound Database Searches
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Search and cross-reference compounds across multiple databases:
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```python
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from bioservices import KEGG, UniChem
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k = KEGG()
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# Search compounds by name
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results = k.find("compound", "Geldanamycin") # Returns cpd:C11222
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# Get compound information with database links
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compound_info = k.get("cpd:C11222") # Includes ChEBI links
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# Cross-reference KEGG → ChEMBL using UniChem
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u = UniChem()
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chembl_id = u.get_compound_id_from_kegg("C11222") # Returns CHEMBL278315
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```
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**Common workflow:**
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1. Search compound by name in KEGG
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2. Extract KEGG compound ID
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3. Use UniChem for KEGG → ChEMBL mapping
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4. ChEBI IDs are often provided in KEGG entries
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Reference: `references/identifier_mapping.md` for complete cross-database mapping guide.
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### 4. Sequence Analysis
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Run BLAST searches and sequence alignments:
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```python
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from bioservices import NCBIblast
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s = NCBIblast(verbose=False)
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# Run BLASTP against UniProtKB
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jobid = s.run(
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program="blastp",
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sequence=protein_sequence,
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stype="protein",
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database="uniprotkb",
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email="your.email@example.com" # Required by NCBI
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)
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# Check job status and retrieve results
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s.getStatus(jobid)
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results = s.getResult(jobid, "out")
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```
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**Note:** BLAST jobs are asynchronous. Check status before retrieving results.
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### 5. Identifier Mapping
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Convert identifiers between different biological databases:
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```python
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from bioservices import UniProt, KEGG
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# UniProt mapping (many database pairs supported)
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u = UniProt()
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results = u.mapping(
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fr="UniProtKB_AC-ID", # Source database
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to="KEGG", # Target database
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query="P43403" # Identifier(s) to convert
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)
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# KEGG gene ID → UniProt
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kegg_to_uniprot = u.mapping(fr="KEGG", to="UniProtKB_AC-ID", query="hsa:7535")
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# For compounds, use UniChem
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from bioservices import UniChem
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u = UniChem()
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chembl_from_kegg = u.get_compound_id_from_kegg("C11222")
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```
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**Supported mappings (UniProt):**
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- UniProtKB ↔ KEGG
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- UniProtKB ↔ Ensembl
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- UniProtKB ↔ PDB
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- UniProtKB ↔ RefSeq
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- And many more (see `references/identifier_mapping.md`)
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### 6. Gene Ontology Queries
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Access GO terms and annotations:
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```python
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from bioservices import QuickGO
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g = QuickGO(verbose=False)
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# Retrieve GO term information
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term_info = g.Term("GO:0003824", frmt="obo")
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# Search annotations
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annotations = g.Annotation(protein="P43403", format="tsv")
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```
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### 7. Protein-Protein Interactions
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Query interaction databases via PSICQUIC:
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```python
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from bioservices import PSICQUIC
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s = PSICQUIC(verbose=False)
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# Query specific database (e.g., MINT)
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interactions = s.query("mint", "ZAP70 AND species:9606")
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# List available interaction databases
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databases = s.activeDBs
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```
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**Available databases:** MINT, IntAct, BioGRID, DIP, and 30+ others.
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## Multi-Service Integration Workflows
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BioServices excels at combining multiple services for comprehensive analysis. Common integration patterns:
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### Complete Protein Analysis Pipeline
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Execute a full protein characterization workflow:
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```bash
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python scripts/protein_analysis_workflow.py ZAP70_HUMAN your.email@example.com
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```
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This script demonstrates:
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1. UniProt search for protein entry
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2. FASTA sequence retrieval
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3. BLAST similarity search
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4. KEGG pathway discovery
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5. PSICQUIC interaction mapping
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### Pathway Network Analysis
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Analyze all pathways for an organism:
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```bash
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python scripts/pathway_analysis.py hsa output_directory/
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```
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Extracts and analyzes:
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- All pathway IDs for organism
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- Protein-protein interactions per pathway
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- Interaction type distributions
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- Exports to CSV/SIF formats
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### Cross-Database Compound Search
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Map compound identifiers across databases:
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```bash
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python scripts/compound_cross_reference.py Geldanamycin
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```
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Retrieves:
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- KEGG compound ID
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- ChEBI identifier
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- ChEMBL identifier
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- Basic compound properties
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### Batch Identifier Conversion
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Convert multiple identifiers at once:
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```bash
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python scripts/batch_id_converter.py input_ids.txt --from UniProtKB_AC-ID --to KEGG
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```
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## Best Practices
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### Output Format Handling
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Different services return data in various formats:
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- **XML**: Parse using BeautifulSoup (most SOAP services)
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- **Tab-separated (TSV)**: Pandas DataFrames for tabular data
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- **Dictionary/JSON**: Direct Python manipulation
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- **FASTA**: BioPython integration for sequence analysis
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### Rate Limiting and Verbosity
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Control API request behavior:
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```python
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from bioservices import KEGG
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k = KEGG(verbose=False) # Suppress HTTP request details
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k.TIMEOUT = 30 # Adjust timeout for slow connections
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```
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### Error Handling
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Wrap service calls in try-except blocks:
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```python
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try:
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results = u.search("ambiguous_query")
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if results:
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# Process results
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pass
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except Exception as e:
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print(f"Search failed: {e}")
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```
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### Organism Codes
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Use standard organism abbreviations:
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- `hsa`: Homo sapiens (human)
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- `mmu`: Mus musculus (mouse)
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- `dme`: Drosophila melanogaster
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- `sce`: Saccharomyces cerevisiae (yeast)
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List all organisms: `k.list("organism")` or `k.organismIds`
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### Integration with Other Tools
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BioServices works well with:
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- **BioPython**: Sequence analysis on retrieved FASTA data
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- **Pandas**: Tabular data manipulation
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- **PyMOL**: 3D structure visualization (retrieve PDB IDs)
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- **NetworkX**: Network analysis of pathway interactions
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- **Galaxy**: Custom tool wrappers for workflow platforms
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## Resources
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### scripts/
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Executable Python scripts demonstrating complete workflows:
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- `protein_analysis_workflow.py`: End-to-end protein characterization
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- `pathway_analysis.py`: KEGG pathway discovery and network extraction
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- `compound_cross_reference.py`: Multi-database compound searching
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- `batch_id_converter.py`: Bulk identifier mapping utility
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Scripts can be executed directly or adapted for specific use cases.
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### references/
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Detailed documentation loaded as needed:
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- `services_reference.md`: Comprehensive list of all 40+ services with methods
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- `workflow_patterns.md`: Detailed multi-step analysis workflows
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- `identifier_mapping.md`: Complete guide to cross-database ID conversion
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Load references when working with specific services or complex integration tasks.
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## Installation
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```bash
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pip install bioservices
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```
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Dependencies are automatically managed. Package is tested on Python 3.9-3.12.
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## Additional Information
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For detailed API documentation and advanced features, refer to:
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- Official documentation: https://bioservices.readthedocs.io/
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- Source code: https://github.com/cokelaer/bioservices
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- Service-specific references in `references/services_reference.md`
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685
scientific-packages/bioservices/references/identifier_mapping.md
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scientific-packages/bioservices/references/identifier_mapping.md
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# BioServices: Identifier Mapping Guide
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This document provides comprehensive information about converting identifiers between different biological databases using BioServices.
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## Table of Contents
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1. [Overview](#overview)
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2. [UniProt Mapping Service](#uniprot-mapping-service)
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3. [UniChem Compound Mapping](#unichem-compound-mapping)
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4. [KEGG Identifier Conversions](#kegg-identifier-conversions)
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5. [Common Mapping Patterns](#common-mapping-patterns)
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6. [Troubleshooting](#troubleshooting)
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---
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## Overview
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Biological databases use different identifier systems. Cross-referencing requires mapping between these systems. BioServices provides multiple approaches:
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1. **UniProt Mapping**: Comprehensive protein/gene ID conversion
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2. **UniChem**: Chemical compound ID mapping
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3. **KEGG**: Built-in cross-references in entries
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4. **PICR**: Protein identifier cross-reference service
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---
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## UniProt Mapping Service
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The UniProt mapping service is the most comprehensive tool for protein and gene identifier conversion.
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### Basic Usage
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```python
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from bioservices import UniProt
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u = UniProt()
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# Map single ID
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result = u.mapping(
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fr="UniProtKB_AC-ID", # Source database
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to="KEGG", # Target database
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query="P43403" # Identifier to convert
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)
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print(result)
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# Output: {'P43403': ['hsa:7535']}
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```
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### Batch Mapping
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```python
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# Map multiple IDs (comma-separated)
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ids = ["P43403", "P04637", "P53779"]
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result = u.mapping(
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fr="UniProtKB_AC-ID",
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to="KEGG",
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query=",".join(ids)
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)
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for uniprot_id, kegg_ids in result.items():
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print(f"{uniprot_id} → {kegg_ids}")
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```
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### Supported Database Pairs
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UniProt supports mapping between 100+ database pairs. Key ones include:
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#### Protein/Gene Databases
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| Source Format | Code | Target Format | Code |
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|---------------|------|---------------|------|
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| UniProtKB AC/ID | `UniProtKB_AC-ID` | KEGG | `KEGG` |
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| UniProtKB AC/ID | `UniProtKB_AC-ID` | Ensembl | `Ensembl` |
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| UniProtKB AC/ID | `UniProtKB_AC-ID` | Ensembl Protein | `Ensembl_Protein` |
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||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | Ensembl Transcript | `Ensembl_Transcript` |
|
||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | RefSeq Protein | `RefSeq_Protein` |
|
||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | RefSeq Nucleotide | `RefSeq_Nucleotide` |
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||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | GeneID (Entrez) | `GeneID` |
|
||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | HGNC | `HGNC` |
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||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | MGI | `MGI` |
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||||
| KEGG | `KEGG` | UniProtKB | `UniProtKB` |
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||||
| Ensembl | `Ensembl` | UniProtKB | `UniProtKB` |
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||||
| GeneID | `GeneID` | UniProtKB | `UniProtKB` |
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||||
|
||||
#### Structural Databases
|
||||
|
||||
| Source | Code | Target | Code |
|
||||
|--------|------|--------|------|
|
||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | PDB | `PDB` |
|
||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | Pfam | `Pfam` |
|
||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | InterPro | `InterPro` |
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||||
| PDB | `PDB` | UniProtKB | `UniProtKB` |
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||||
|
||||
#### Expression & Proteomics
|
||||
|
||||
| Source | Code | Target | Code |
|
||||
|--------|------|--------|------|
|
||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | PRIDE | `PRIDE` |
|
||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | ProteomicsDB | `ProteomicsDB` |
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||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | PaxDb | `PaxDb` |
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||||
|
||||
#### Organism-Specific
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||||
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||||
| Source | Code | Target | Code |
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||||
|--------|------|--------|------|
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||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | FlyBase | `FlyBase` |
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||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | WormBase | `WormBase` |
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||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | SGD | `SGD` |
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||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | ZFIN | `ZFIN` |
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||||
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||||
#### Other Useful Mappings
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||||
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||||
| Source | Code | Target | Code |
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||||
|--------|------|--------|------|
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||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | GO | `GO` |
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||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | Reactome | `Reactome` |
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||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | STRING | `STRING` |
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||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | BioGRID | `BioGRID` |
|
||||
| UniProtKB AC/ID | `UniProtKB_AC-ID` | OMA | `OMA` |
|
||||
|
||||
### Complete List of Database Codes
|
||||
|
||||
To get the complete, up-to-date list:
|
||||
|
||||
```python
|
||||
from bioservices import UniProt
|
||||
|
||||
u = UniProt()
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||||
|
||||
# This information is in the UniProt REST API documentation
|
||||
# Common patterns:
|
||||
# - Source databases typically end in source database name
|
||||
# - UniProtKB uses "UniProtKB_AC-ID" or "UniProtKB"
|
||||
# - Most other databases use their standard abbreviation
|
||||
```
|
||||
|
||||
### Common Database Codes Reference
|
||||
|
||||
**Gene/Protein Identifiers:**
|
||||
- `UniProtKB_AC-ID`: UniProt accession/ID
|
||||
- `UniProtKB`: UniProt accession
|
||||
- `KEGG`: KEGG gene IDs (e.g., hsa:7535)
|
||||
- `GeneID`: NCBI Gene (Entrez) IDs
|
||||
- `Ensembl`: Ensembl gene IDs
|
||||
- `Ensembl_Protein`: Ensembl protein IDs
|
||||
- `Ensembl_Transcript`: Ensembl transcript IDs
|
||||
- `RefSeq_Protein`: RefSeq protein IDs (NP_)
|
||||
- `RefSeq_Nucleotide`: RefSeq nucleotide IDs (NM_)
|
||||
|
||||
**Gene Nomenclature:**
|
||||
- `HGNC`: Human Gene Nomenclature Committee
|
||||
- `MGI`: Mouse Genome Informatics
|
||||
- `RGD`: Rat Genome Database
|
||||
- `SGD`: Saccharomyces Genome Database
|
||||
- `FlyBase`: Drosophila database
|
||||
- `WormBase`: C. elegans database
|
||||
- `ZFIN`: Zebrafish database
|
||||
|
||||
**Structure:**
|
||||
- `PDB`: Protein Data Bank
|
||||
- `Pfam`: Protein families
|
||||
- `InterPro`: Protein domains
|
||||
- `SUPFAM`: Superfamily
|
||||
- `PROSITE`: Protein motifs
|
||||
|
||||
**Pathways & Networks:**
|
||||
- `Reactome`: Reactome pathways
|
||||
- `BioCyc`: BioCyc pathways
|
||||
- `PathwayCommons`: Pathway Commons
|
||||
- `STRING`: Protein-protein networks
|
||||
- `BioGRID`: Interaction database
|
||||
|
||||
### Mapping Examples
|
||||
|
||||
#### UniProt → KEGG
|
||||
|
||||
```python
|
||||
from bioservices import UniProt
|
||||
|
||||
u = UniProt()
|
||||
|
||||
# Single mapping
|
||||
result = u.mapping(fr="UniProtKB_AC-ID", to="KEGG", query="P43403")
|
||||
print(result) # {'P43403': ['hsa:7535']}
|
||||
```
|
||||
|
||||
#### KEGG → UniProt
|
||||
|
||||
```python
|
||||
# Reverse mapping
|
||||
result = u.mapping(fr="KEGG", to="UniProtKB", query="hsa:7535")
|
||||
print(result) # {'hsa:7535': ['P43403']}
|
||||
```
|
||||
|
||||
#### UniProt → Ensembl
|
||||
|
||||
```python
|
||||
# To Ensembl gene IDs
|
||||
result = u.mapping(fr="UniProtKB_AC-ID", to="Ensembl", query="P43403")
|
||||
print(result) # {'P43403': ['ENSG00000115085']}
|
||||
|
||||
# To Ensembl protein IDs
|
||||
result = u.mapping(fr="UniProtKB_AC-ID", to="Ensembl_Protein", query="P43403")
|
||||
print(result) # {'P43403': ['ENSP00000381359']}
|
||||
```
|
||||
|
||||
#### UniProt → PDB
|
||||
|
||||
```python
|
||||
# Find 3D structures
|
||||
result = u.mapping(fr="UniProtKB_AC-ID", to="PDB", query="P04637")
|
||||
print(result) # {'P04637': ['1A1U', '1AIE', '1C26', ...]}
|
||||
```
|
||||
|
||||
#### UniProt → RefSeq
|
||||
|
||||
```python
|
||||
# Get RefSeq protein IDs
|
||||
result = u.mapping(fr="UniProtKB_AC-ID", to="RefSeq_Protein", query="P43403")
|
||||
print(result) # {'P43403': ['NP_001070.2']}
|
||||
```
|
||||
|
||||
#### Gene Name → UniProt (via search, then mapping)
|
||||
|
||||
```python
|
||||
# First search for gene
|
||||
search_result = u.search("gene:ZAP70 AND organism:9606", frmt="tab", columns="id")
|
||||
lines = search_result.strip().split("\n")
|
||||
if len(lines) > 1:
|
||||
uniprot_id = lines[1].split("\t")[0]
|
||||
|
||||
# Then map to other databases
|
||||
kegg_id = u.mapping(fr="UniProtKB_AC-ID", to="KEGG", query=uniprot_id)
|
||||
print(kegg_id)
|
||||
```
|
||||
|
||||
---
|
||||
|
||||
## UniChem Compound Mapping
|
||||
|
||||
UniChem specializes in mapping chemical compound identifiers across databases.
|
||||
|
||||
### Source Database IDs
|
||||
|
||||
| Source ID | Database |
|
||||
|-----------|----------|
|
||||
| 1 | ChEMBL |
|
||||
| 2 | DrugBank |
|
||||
| 3 | PDB |
|
||||
| 4 | IUPHAR/BPS Guide to Pharmacology |
|
||||
| 5 | PubChem |
|
||||
| 6 | KEGG |
|
||||
| 7 | ChEBI |
|
||||
| 8 | NIH Clinical Collection |
|
||||
| 14 | FDA/SRS |
|
||||
| 22 | PubChem |
|
||||
|
||||
### Basic Usage
|
||||
|
||||
```python
|
||||
from bioservices import UniChem
|
||||
|
||||
u = UniChem()
|
||||
|
||||
# Get ChEMBL ID from KEGG compound ID
|
||||
chembl_id = u.get_compound_id_from_kegg("C11222")
|
||||
print(chembl_id) # CHEMBL278315
|
||||
```
|
||||
|
||||
### All Compound IDs
|
||||
|
||||
```python
|
||||
# Get all identifiers for a compound
|
||||
# src_compound_id: compound ID, src_id: source database ID
|
||||
all_ids = u.get_all_compound_ids("CHEMBL278315", src_id=1) # 1 = ChEMBL
|
||||
|
||||
for mapping in all_ids:
|
||||
src_name = mapping['src_name']
|
||||
src_compound_id = mapping['src_compound_id']
|
||||
print(f"{src_name}: {src_compound_id}")
|
||||
```
|
||||
|
||||
### Specific Database Conversion
|
||||
|
||||
```python
|
||||
# Convert between specific databases
|
||||
# from_src_id=6 (KEGG), to_src_id=1 (ChEMBL)
|
||||
result = u.get_src_compound_ids("C11222", from_src_id=6, to_src_id=1)
|
||||
print(result)
|
||||
```
|
||||
|
||||
### Common Compound Mappings
|
||||
|
||||
#### KEGG → ChEMBL
|
||||
|
||||
```python
|
||||
u = UniChem()
|
||||
chembl_id = u.get_compound_id_from_kegg("C00031") # D-Glucose
|
||||
print(f"ChEMBL: {chembl_id}")
|
||||
```
|
||||
|
||||
#### ChEMBL → PubChem
|
||||
|
||||
```python
|
||||
result = u.get_src_compound_ids("CHEMBL278315", from_src_id=1, to_src_id=22)
|
||||
if result:
|
||||
pubchem_id = result[0]['src_compound_id']
|
||||
print(f"PubChem: {pubchem_id}")
|
||||
```
|
||||
|
||||
#### ChEBI → DrugBank
|
||||
|
||||
```python
|
||||
result = u.get_src_compound_ids("5292", from_src_id=7, to_src_id=2)
|
||||
if result:
|
||||
drugbank_id = result[0]['src_compound_id']
|
||||
print(f"DrugBank: {drugbank_id}")
|
||||
```
|
||||
|
||||
---
|
||||
|
||||
## KEGG Identifier Conversions
|
||||
|
||||
KEGG entries contain cross-references that can be extracted by parsing.
|
||||
|
||||
### Extract Database Links from KEGG Entry
|
||||
|
||||
```python
|
||||
from bioservices import KEGG
|
||||
|
||||
k = KEGG()
|
||||
|
||||
# Get compound entry
|
||||
entry = k.get("cpd:C11222")
|
||||
|
||||
# Parse for specific database
|
||||
chebi_id = None
|
||||
uniprot_ids = []
|
||||
|
||||
for line in entry.split("\n"):
|
||||
if "ChEBI:" in line:
|
||||
# Extract ChEBI ID
|
||||
parts = line.split("ChEBI:")
|
||||
if len(parts) > 1:
|
||||
chebi_id = parts[1].strip().split()[0]
|
||||
|
||||
# For genes/proteins
|
||||
gene_entry = k.get("hsa:7535")
|
||||
for line in gene_entry.split("\n"):
|
||||
if line.startswith(" "): # Database links section
|
||||
if "UniProt:" in line:
|
||||
parts = line.split("UniProt:")
|
||||
if len(parts) > 1:
|
||||
uniprot_id = parts[1].strip()
|
||||
uniprot_ids.append(uniprot_id)
|
||||
```
|
||||
|
||||
### KEGG Gene ID Components
|
||||
|
||||
KEGG gene IDs have format `organism:gene_id`:
|
||||
|
||||
```python
|
||||
kegg_id = "hsa:7535"
|
||||
organism, gene_id = kegg_id.split(":")
|
||||
|
||||
print(f"Organism: {organism}") # hsa (human)
|
||||
print(f"Gene ID: {gene_id}") # 7535
|
||||
```
|
||||
|
||||
### KEGG Pathway to Genes
|
||||
|
||||
```python
|
||||
k = KEGG()
|
||||
|
||||
# Get pathway entry
|
||||
pathway = k.get("path:hsa04660")
|
||||
|
||||
# Parse for gene list
|
||||
genes = []
|
||||
in_gene_section = False
|
||||
|
||||
for line in pathway.split("\n"):
|
||||
if line.startswith("GENE"):
|
||||
in_gene_section = True
|
||||
|
||||
if in_gene_section:
|
||||
if line.startswith(" " * 12): # Gene line
|
||||
parts = line.strip().split()
|
||||
if parts:
|
||||
gene_id = parts[0]
|
||||
genes.append(f"hsa:{gene_id}")
|
||||
elif not line.startswith(" "):
|
||||
break
|
||||
|
||||
print(f"Found {len(genes)} genes")
|
||||
```
|
||||
|
||||
---
|
||||
|
||||
## Common Mapping Patterns
|
||||
|
||||
### Pattern 1: Gene Symbol → Multiple Database IDs
|
||||
|
||||
```python
|
||||
from bioservices import UniProt
|
||||
|
||||
def gene_symbol_to_ids(gene_symbol, organism="9606"):
|
||||
"""Convert gene symbol to multiple database IDs."""
|
||||
u = UniProt()
|
||||
|
||||
# Search for gene
|
||||
query = f"gene:{gene_symbol} AND organism:{organism}"
|
||||
result = u.search(query, frmt="tab", columns="id")
|
||||
|
||||
lines = result.strip().split("\n")
|
||||
if len(lines) < 2:
|
||||
return None
|
||||
|
||||
uniprot_id = lines[1].split("\t")[0]
|
||||
|
||||
# Map to multiple databases
|
||||
ids = {
|
||||
'uniprot': uniprot_id,
|
||||
'kegg': u.mapping(fr="UniProtKB_AC-ID", to="KEGG", query=uniprot_id),
|
||||
'ensembl': u.mapping(fr="UniProtKB_AC-ID", to="Ensembl", query=uniprot_id),
|
||||
'refseq': u.mapping(fr="UniProtKB_AC-ID", to="RefSeq_Protein", query=uniprot_id),
|
||||
'pdb': u.mapping(fr="UniProtKB_AC-ID", to="PDB", query=uniprot_id)
|
||||
}
|
||||
|
||||
return ids
|
||||
|
||||
# Usage
|
||||
ids = gene_symbol_to_ids("ZAP70")
|
||||
print(ids)
|
||||
```
|
||||
|
||||
### Pattern 2: Compound Name → All Database IDs
|
||||
|
||||
```python
|
||||
from bioservices import KEGG, UniChem, ChEBI
|
||||
|
||||
def compound_name_to_ids(compound_name):
|
||||
"""Search compound and get all database IDs."""
|
||||
k = KEGG()
|
||||
|
||||
# Search KEGG
|
||||
results = k.find("compound", compound_name)
|
||||
if not results:
|
||||
return None
|
||||
|
||||
# Extract KEGG ID
|
||||
kegg_id = results.strip().split("\n")[0].split("\t")[0].replace("cpd:", "")
|
||||
|
||||
# Get KEGG entry for ChEBI
|
||||
entry = k.get(f"cpd:{kegg_id}")
|
||||
chebi_id = None
|
||||
for line in entry.split("\n"):
|
||||
if "ChEBI:" in line:
|
||||
parts = line.split("ChEBI:")
|
||||
if len(parts) > 1:
|
||||
chebi_id = parts[1].strip().split()[0]
|
||||
break
|
||||
|
||||
# Get ChEMBL from UniChem
|
||||
u = UniChem()
|
||||
try:
|
||||
chembl_id = u.get_compound_id_from_kegg(kegg_id)
|
||||
except:
|
||||
chembl_id = None
|
||||
|
||||
return {
|
||||
'kegg': kegg_id,
|
||||
'chebi': chebi_id,
|
||||
'chembl': chembl_id
|
||||
}
|
||||
|
||||
# Usage
|
||||
ids = compound_name_to_ids("Geldanamycin")
|
||||
print(ids)
|
||||
```
|
||||
|
||||
### Pattern 3: Batch ID Conversion with Error Handling
|
||||
|
||||
```python
|
||||
from bioservices import UniProt
|
||||
|
||||
def safe_batch_mapping(ids, from_db, to_db, chunk_size=100):
|
||||
"""Safely map IDs with error handling and chunking."""
|
||||
u = UniProt()
|
||||
all_results = {}
|
||||
|
||||
for i in range(0, len(ids), chunk_size):
|
||||
chunk = ids[i:i+chunk_size]
|
||||
query = ",".join(chunk)
|
||||
|
||||
try:
|
||||
results = u.mapping(fr=from_db, to=to_db, query=query)
|
||||
all_results.update(results)
|
||||
print(f"✓ Processed {min(i+chunk_size, len(ids))}/{len(ids)}")
|
||||
|
||||
except Exception as e:
|
||||
print(f"✗ Error at chunk {i}: {e}")
|
||||
|
||||
# Try individual IDs in failed chunk
|
||||
for single_id in chunk:
|
||||
try:
|
||||
result = u.mapping(fr=from_db, to=to_db, query=single_id)
|
||||
all_results.update(result)
|
||||
except:
|
||||
all_results[single_id] = None
|
||||
|
||||
return all_results
|
||||
|
||||
# Usage
|
||||
uniprot_ids = ["P43403", "P04637", "P53779", "INVALID123"]
|
||||
mapping = safe_batch_mapping(uniprot_ids, "UniProtKB_AC-ID", "KEGG")
|
||||
```
|
||||
|
||||
### Pattern 4: Multi-Hop Mapping
|
||||
|
||||
Sometimes you need to map through intermediate databases:
|
||||
|
||||
```python
|
||||
from bioservices import UniProt
|
||||
|
||||
def multi_hop_mapping(gene_symbol, organism="9606"):
|
||||
"""Gene symbol → UniProt → KEGG → Pathways."""
|
||||
u = UniProt()
|
||||
k = KEGG()
|
||||
|
||||
# Step 1: Gene symbol → UniProt
|
||||
query = f"gene:{gene_symbol} AND organism:{organism}"
|
||||
result = u.search(query, frmt="tab", columns="id")
|
||||
|
||||
lines = result.strip().split("\n")
|
||||
if len(lines) < 2:
|
||||
return None
|
||||
|
||||
uniprot_id = lines[1].split("\t")[0]
|
||||
|
||||
# Step 2: UniProt → KEGG
|
||||
kegg_mapping = u.mapping(fr="UniProtKB_AC-ID", to="KEGG", query=uniprot_id)
|
||||
if not kegg_mapping or uniprot_id not in kegg_mapping:
|
||||
return None
|
||||
|
||||
kegg_id = kegg_mapping[uniprot_id][0]
|
||||
|
||||
# Step 3: KEGG → Pathways
|
||||
organism_code, gene_id = kegg_id.split(":")
|
||||
pathways = k.get_pathway_by_gene(gene_id, organism_code)
|
||||
|
||||
return {
|
||||
'gene': gene_symbol,
|
||||
'uniprot': uniprot_id,
|
||||
'kegg': kegg_id,
|
||||
'pathways': pathways
|
||||
}
|
||||
|
||||
# Usage
|
||||
result = multi_hop_mapping("TP53")
|
||||
print(result)
|
||||
```
|
||||
|
||||
---
|
||||
|
||||
## Troubleshooting
|
||||
|
||||
### Issue 1: No Mapping Found
|
||||
|
||||
**Symptom:** Mapping returns empty or None
|
||||
|
||||
**Solutions:**
|
||||
1. Verify source ID exists in source database
|
||||
2. Check database code spelling
|
||||
3. Try reverse mapping
|
||||
4. Some IDs may not have mappings in all databases
|
||||
|
||||
```python
|
||||
result = u.mapping(fr="UniProtKB_AC-ID", to="KEGG", query="P43403")
|
||||
|
||||
if not result or 'P43403' not in result:
|
||||
print("No mapping found. Try:")
|
||||
print("1. Verify ID exists: u.search('P43403')")
|
||||
print("2. Check if protein has KEGG annotation")
|
||||
```
|
||||
|
||||
### Issue 2: Too Many IDs in Batch
|
||||
|
||||
**Symptom:** Batch mapping fails or times out
|
||||
|
||||
**Solution:** Split into smaller chunks
|
||||
|
||||
```python
|
||||
def chunked_mapping(ids, from_db, to_db, chunk_size=50):
|
||||
all_results = {}
|
||||
|
||||
for i in range(0, len(ids), chunk_size):
|
||||
chunk = ids[i:i+chunk_size]
|
||||
result = u.mapping(fr=from_db, to=to_db, query=",".join(chunk))
|
||||
all_results.update(result)
|
||||
|
||||
return all_results
|
||||
```
|
||||
|
||||
### Issue 3: Multiple Target IDs
|
||||
|
||||
**Symptom:** One source ID maps to multiple target IDs
|
||||
|
||||
**Solution:** Handle as list
|
||||
|
||||
```python
|
||||
result = u.mapping(fr="UniProtKB_AC-ID", to="PDB", query="P04637")
|
||||
# Result: {'P04637': ['1A1U', '1AIE', '1C26', ...]}
|
||||
|
||||
pdb_ids = result['P04637']
|
||||
print(f"Found {len(pdb_ids)} PDB structures")
|
||||
|
||||
for pdb_id in pdb_ids:
|
||||
print(f" {pdb_id}")
|
||||
```
|
||||
|
||||
### Issue 4: Organism Ambiguity
|
||||
|
||||
**Symptom:** Gene symbol maps to multiple organisms
|
||||
|
||||
**Solution:** Always specify organism in searches
|
||||
|
||||
```python
|
||||
# Bad: Ambiguous
|
||||
result = u.search("gene:TP53") # Many organisms have TP53
|
||||
|
||||
# Good: Specific
|
||||
result = u.search("gene:TP53 AND organism:9606") # Human only
|
||||
```
|
||||
|
||||
### Issue 5: Deprecated IDs
|
||||
|
||||
**Symptom:** Old database IDs don't map
|
||||
|
||||
**Solution:** Update to current IDs first
|
||||
|
||||
```python
|
||||
# Check if ID is current
|
||||
entry = u.retrieve("P43403", frmt="txt")
|
||||
|
||||
# Look for secondary accessions
|
||||
for line in entry.split("\n"):
|
||||
if line.startswith("AC"):
|
||||
print(line) # Shows primary and secondary accessions
|
||||
```
|
||||
|
||||
---
|
||||
|
||||
## Best Practices
|
||||
|
||||
1. **Always validate inputs** before batch processing
|
||||
2. **Handle None/empty results** gracefully
|
||||
3. **Use chunking** for large ID lists (50-100 per chunk)
|
||||
4. **Cache results** for repeated queries
|
||||
5. **Specify organism** when possible to avoid ambiguity
|
||||
6. **Log failures** in batch processing for later retry
|
||||
7. **Add delays** between large batches to respect API limits
|
||||
|
||||
```python
|
||||
import time
|
||||
|
||||
def polite_batch_mapping(ids, from_db, to_db):
|
||||
"""Batch mapping with rate limiting."""
|
||||
results = {}
|
||||
|
||||
for i in range(0, len(ids), 50):
|
||||
chunk = ids[i:i+50]
|
||||
result = u.mapping(fr=from_db, to=to_db, query=",".join(chunk))
|
||||
results.update(result)
|
||||
|
||||
time.sleep(0.5) # Be nice to the API
|
||||
|
||||
return results
|
||||
```
|
||||
|
||||
---
|
||||
|
||||
For complete working examples, see:
|
||||
- `scripts/batch_id_converter.py`: Command-line batch conversion tool
|
||||
- `workflow_patterns.md`: Integration into larger workflows
|
||||
634
scientific-packages/bioservices/references/services_reference.md
Normal file
634
scientific-packages/bioservices/references/services_reference.md
Normal file
@@ -0,0 +1,634 @@
|
||||
# BioServices: Complete Services Reference
|
||||
|
||||
This document provides a comprehensive reference for all major services available in BioServices, including key methods, parameters, and use cases.
|
||||
|
||||
## Protein & Gene Resources
|
||||
|
||||
### UniProt
|
||||
|
||||
Protein sequence and functional information database.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import UniProt
|
||||
u = UniProt(verbose=False)
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
|
||||
- `search(query, frmt="tab", columns=None, limit=None, sort=None, compress=False, include=False, **kwargs)`
|
||||
- Search UniProt with flexible query syntax
|
||||
- `frmt`: "tab", "fasta", "xml", "rdf", "gff", "txt"
|
||||
- `columns`: Comma-separated list (e.g., "id,genes,organism,length")
|
||||
- Returns: String in requested format
|
||||
|
||||
- `retrieve(uniprot_id, frmt="txt")`
|
||||
- Retrieve specific UniProt entry
|
||||
- `frmt`: "txt", "fasta", "xml", "rdf", "gff"
|
||||
- Returns: Entry data in requested format
|
||||
|
||||
- `mapping(fr="UniProtKB_AC-ID", to="KEGG", query="P43403")`
|
||||
- Convert identifiers between databases
|
||||
- `fr`/`to`: Database identifiers (see identifier_mapping.md)
|
||||
- `query`: Single ID or comma-separated list
|
||||
- Returns: Dictionary mapping input to output IDs
|
||||
|
||||
- `searchUniProtId(pattern, columns="entry name,length,organism", limit=100)`
|
||||
- Convenience method for ID-based searches
|
||||
- Returns: Tab-separated values
|
||||
|
||||
**Common columns:** id, entry name, genes, organism, protein names, length, sequence, go-id, ec, pathway, interactor
|
||||
|
||||
**Use cases:**
|
||||
- Protein sequence retrieval for BLAST
|
||||
- Functional annotation lookup
|
||||
- Cross-database identifier mapping
|
||||
- Batch protein information retrieval
|
||||
|
||||
---
|
||||
|
||||
### KEGG (Kyoto Encyclopedia of Genes and Genomes)
|
||||
|
||||
Metabolic pathways, genes, and organisms database.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import KEGG
|
||||
k = KEGG()
|
||||
k.organism = "hsa" # Set default organism
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
|
||||
- `list(database)`
|
||||
- List entries in KEGG database
|
||||
- `database`: "organism", "pathway", "module", "disease", "drug", "compound"
|
||||
- Returns: Multi-line string with entries
|
||||
|
||||
- `find(database, query)`
|
||||
- Search database by keywords
|
||||
- Returns: List of matching entries with IDs
|
||||
|
||||
- `get(entry_id)`
|
||||
- Retrieve entry by ID
|
||||
- Supports genes, pathways, compounds, etc.
|
||||
- Returns: Raw entry text
|
||||
|
||||
- `parse(data)`
|
||||
- Parse KEGG entry into dictionary
|
||||
- Returns: Dict with structured data
|
||||
|
||||
- `lookfor_organism(name)`
|
||||
- Search organisms by name pattern
|
||||
- Returns: List of matching organism codes
|
||||
|
||||
- `lookfor_pathway(name)`
|
||||
- Search pathways by name
|
||||
- Returns: List of pathway IDs
|
||||
|
||||
- `get_pathway_by_gene(gene_id, organism)`
|
||||
- Find pathways containing gene
|
||||
- Returns: List of pathway IDs
|
||||
|
||||
- `parse_kgml_pathway(pathway_id)`
|
||||
- Parse pathway KGML for interactions
|
||||
- Returns: Dict with "entries" and "relations"
|
||||
|
||||
- `pathway2sif(pathway_id)`
|
||||
- Extract Simple Interaction Format data
|
||||
- Filters for activation/inhibition
|
||||
- Returns: List of interaction tuples
|
||||
|
||||
**Organism codes:**
|
||||
- hsa: Homo sapiens
|
||||
- mmu: Mus musculus
|
||||
- dme: Drosophila melanogaster
|
||||
- sce: Saccharomyces cerevisiae
|
||||
- eco: Escherichia coli
|
||||
|
||||
**Use cases:**
|
||||
- Pathway analysis and visualization
|
||||
- Gene function annotation
|
||||
- Metabolic network reconstruction
|
||||
- Protein-protein interaction extraction
|
||||
|
||||
---
|
||||
|
||||
### HGNC (Human Gene Nomenclature Committee)
|
||||
|
||||
Official human gene naming authority.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import HGNC
|
||||
h = HGNC()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `search(query)`: Search gene symbols/names
|
||||
- `fetch(format, query)`: Retrieve gene information
|
||||
|
||||
**Use cases:**
|
||||
- Standardizing human gene names
|
||||
- Looking up official gene symbols
|
||||
|
||||
---
|
||||
|
||||
### MyGeneInfo
|
||||
|
||||
Gene annotation and query service.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import MyGeneInfo
|
||||
m = MyGeneInfo()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `querymany(ids, scopes, fields, species)`: Batch gene queries
|
||||
- `getgene(geneid)`: Get gene annotation
|
||||
|
||||
**Use cases:**
|
||||
- Batch gene annotation retrieval
|
||||
- Gene ID conversion
|
||||
|
||||
---
|
||||
|
||||
## Chemical Compound Resources
|
||||
|
||||
### ChEBI (Chemical Entities of Biological Interest)
|
||||
|
||||
Dictionary of molecular entities.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import ChEBI
|
||||
c = ChEBI()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `getCompleteEntity(chebi_id)`: Full compound information
|
||||
- `getLiteEntity(chebi_id)`: Basic information
|
||||
- `getCompleteEntityByList(chebi_ids)`: Batch retrieval
|
||||
|
||||
**Use cases:**
|
||||
- Small molecule information
|
||||
- Chemical structure data
|
||||
- Compound property lookup
|
||||
|
||||
---
|
||||
|
||||
### ChEMBL
|
||||
|
||||
Bioactive drug-like compound database.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import ChEMBL
|
||||
c = ChEMBL()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `get_compound_by_chemblId(chembl_id)`: Compound details
|
||||
- `get_target_by_chemblId(chembl_id)`: Target information
|
||||
- `get_assays()`: Bioassay data
|
||||
|
||||
**Use cases:**
|
||||
- Drug discovery data
|
||||
- Bioactivity information
|
||||
- Target-compound relationships
|
||||
|
||||
---
|
||||
|
||||
### UniChem
|
||||
|
||||
Chemical identifier mapping service.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import UniChem
|
||||
u = UniChem()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `get_compound_id_from_kegg(kegg_id)`: KEGG → ChEMBL
|
||||
- `get_all_compound_ids(src_compound_id, src_id)`: Get all IDs
|
||||
- `get_src_compound_ids(src_compound_id, from_src_id, to_src_id)`: Convert IDs
|
||||
|
||||
**Source IDs:**
|
||||
- 1: ChEMBL
|
||||
- 2: DrugBank
|
||||
- 3: PDB
|
||||
- 6: KEGG
|
||||
- 7: ChEBI
|
||||
- 22: PubChem
|
||||
|
||||
**Use cases:**
|
||||
- Cross-database compound ID mapping
|
||||
- Linking chemical databases
|
||||
|
||||
---
|
||||
|
||||
### PubChem
|
||||
|
||||
Chemical compound database from NIH.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import PubChem
|
||||
p = PubChem()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `get_compounds(identifier, namespace)`: Retrieve compounds
|
||||
- `get_properties(properties, identifier, namespace)`: Get properties
|
||||
|
||||
**Use cases:**
|
||||
- Chemical structure retrieval
|
||||
- Compound property information
|
||||
|
||||
---
|
||||
|
||||
## Sequence Analysis Tools
|
||||
|
||||
### NCBIblast
|
||||
|
||||
Sequence similarity searching.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import NCBIblast
|
||||
s = NCBIblast(verbose=False)
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `run(program, sequence, stype, database, email, **params)`
|
||||
- Submit BLAST job
|
||||
- `program`: "blastp", "blastn", "blastx", "tblastn", "tblastx"
|
||||
- `stype`: "protein" or "dna"
|
||||
- `database`: "uniprotkb", "pdb", "refseq_protein", etc.
|
||||
- `email`: Required by NCBI
|
||||
- Returns: Job ID
|
||||
|
||||
- `getStatus(jobid)`
|
||||
- Check job status
|
||||
- Returns: "RUNNING", "FINISHED", "ERROR"
|
||||
|
||||
- `getResult(jobid, result_type)`
|
||||
- Retrieve results
|
||||
- `result_type`: "out" (default), "ids", "xml"
|
||||
|
||||
**Important:** BLAST jobs are asynchronous. Always check status before retrieving results.
|
||||
|
||||
**Use cases:**
|
||||
- Protein homology searches
|
||||
- Sequence similarity analysis
|
||||
- Functional annotation by homology
|
||||
|
||||
---
|
||||
|
||||
## Pathway & Interaction Resources
|
||||
|
||||
### Reactome
|
||||
|
||||
Pathway database.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import Reactome
|
||||
r = Reactome()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `get_pathway_by_id(pathway_id)`: Pathway details
|
||||
- `search_pathway(query)`: Search pathways
|
||||
|
||||
**Use cases:**
|
||||
- Human pathway analysis
|
||||
- Biological process annotation
|
||||
|
||||
---
|
||||
|
||||
### PSICQUIC
|
||||
|
||||
Protein interaction query service (federates 30+ databases).
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import PSICQUIC
|
||||
s = PSICQUIC()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `query(database, query_string)`
|
||||
- Query specific interaction database
|
||||
- Returns: PSI-MI TAB format
|
||||
|
||||
- `activeDBs`
|
||||
- Property listing available databases
|
||||
- Returns: List of database names
|
||||
|
||||
**Available databases:** MINT, IntAct, BioGRID, DIP, InnateDB, MatrixDB, MPIDB, UniProt, and 30+ more
|
||||
|
||||
**Query syntax:** Supports AND, OR, species filters
|
||||
- Example: "ZAP70 AND species:9606"
|
||||
|
||||
**Use cases:**
|
||||
- Protein-protein interaction discovery
|
||||
- Network analysis
|
||||
- Interactome mapping
|
||||
|
||||
---
|
||||
|
||||
### IntactComplex
|
||||
|
||||
Protein complex database.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import IntactComplex
|
||||
i = IntactComplex()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `search(query)`: Search complexes
|
||||
- `details(complex_ac)`: Complex details
|
||||
|
||||
**Use cases:**
|
||||
- Protein complex composition
|
||||
- Multi-protein assembly analysis
|
||||
|
||||
---
|
||||
|
||||
### OmniPath
|
||||
|
||||
Integrated signaling pathway database.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import OmniPath
|
||||
o = OmniPath()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `interactions(datasets, organisms)`: Get interactions
|
||||
- `ptms(datasets, organisms)`: Post-translational modifications
|
||||
|
||||
**Use cases:**
|
||||
- Cell signaling analysis
|
||||
- Regulatory network mapping
|
||||
|
||||
---
|
||||
|
||||
## Gene Ontology
|
||||
|
||||
### QuickGO
|
||||
|
||||
Gene Ontology annotation service.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import QuickGO
|
||||
g = QuickGO()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `Term(go_id, frmt="obo")`
|
||||
- Retrieve GO term information
|
||||
- Returns: Term definition and metadata
|
||||
|
||||
- `Annotation(protein=None, goid=None, format="tsv")`
|
||||
- Get GO annotations
|
||||
- Returns: Annotations in requested format
|
||||
|
||||
**GO categories:**
|
||||
- Biological Process (BP)
|
||||
- Molecular Function (MF)
|
||||
- Cellular Component (CC)
|
||||
|
||||
**Use cases:**
|
||||
- Functional annotation
|
||||
- Enrichment analysis
|
||||
- GO term lookup
|
||||
|
||||
---
|
||||
|
||||
## Genomic Resources
|
||||
|
||||
### BioMart
|
||||
|
||||
Data mining tool for genomic data.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import BioMart
|
||||
b = BioMart()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `datasets(dataset)`: List available datasets
|
||||
- `attributes(dataset)`: List attributes
|
||||
- `query(query_xml)`: Execute BioMart query
|
||||
|
||||
**Use cases:**
|
||||
- Bulk genomic data retrieval
|
||||
- Custom genome annotations
|
||||
- SNP information
|
||||
|
||||
---
|
||||
|
||||
### ArrayExpress
|
||||
|
||||
Gene expression database.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import ArrayExpress
|
||||
a = ArrayExpress()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `queryExperiments(keywords)`: Search experiments
|
||||
- `retrieveExperiment(accession)`: Get experiment data
|
||||
|
||||
**Use cases:**
|
||||
- Gene expression data
|
||||
- Microarray analysis
|
||||
- RNA-seq data retrieval
|
||||
|
||||
---
|
||||
|
||||
### ENA (European Nucleotide Archive)
|
||||
|
||||
Nucleotide sequence database.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import ENA
|
||||
e = ENA()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `search_data(query)`: Search sequences
|
||||
- `retrieve_data(accession)`: Retrieve sequences
|
||||
|
||||
**Use cases:**
|
||||
- Nucleotide sequence retrieval
|
||||
- Genome assembly access
|
||||
|
||||
---
|
||||
|
||||
## Structural Biology
|
||||
|
||||
### PDB (Protein Data Bank)
|
||||
|
||||
3D protein structure database.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import PDB
|
||||
p = PDB()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `get_file(pdb_id, file_format)`: Download structure files
|
||||
- `search(query)`: Search structures
|
||||
|
||||
**File formats:** pdb, cif, xml
|
||||
|
||||
**Use cases:**
|
||||
- 3D structure retrieval
|
||||
- Structure-based analysis
|
||||
- PyMOL visualization
|
||||
|
||||
---
|
||||
|
||||
### Pfam
|
||||
|
||||
Protein family database.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import Pfam
|
||||
p = Pfam()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `searchSequence(sequence)`: Find domains in sequence
|
||||
- `getPfamEntry(pfam_id)`: Domain information
|
||||
|
||||
**Use cases:**
|
||||
- Protein domain identification
|
||||
- Family classification
|
||||
- Functional motif discovery
|
||||
|
||||
---
|
||||
|
||||
## Specialized Resources
|
||||
|
||||
### BioModels
|
||||
|
||||
Systems biology model repository.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import BioModels
|
||||
b = BioModels()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `get_model_by_id(model_id)`: Retrieve SBML model
|
||||
|
||||
**Use cases:**
|
||||
- Systems biology modeling
|
||||
- SBML model retrieval
|
||||
|
||||
---
|
||||
|
||||
### COG (Clusters of Orthologous Genes)
|
||||
|
||||
Orthologous gene classification.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import COG
|
||||
c = COG()
|
||||
```
|
||||
|
||||
**Use cases:**
|
||||
- Orthology analysis
|
||||
- Functional classification
|
||||
|
||||
---
|
||||
|
||||
### BiGG Models
|
||||
|
||||
Metabolic network models.
|
||||
|
||||
**Initialization:**
|
||||
```python
|
||||
from bioservices import BiGG
|
||||
b = BiGG()
|
||||
```
|
||||
|
||||
**Key Methods:**
|
||||
- `list_models()`: Available models
|
||||
- `get_model(model_id)`: Model details
|
||||
|
||||
**Use cases:**
|
||||
- Metabolic network analysis
|
||||
- Flux balance analysis
|
||||
|
||||
---
|
||||
|
||||
## General Patterns
|
||||
|
||||
### Error Handling
|
||||
|
||||
All services may throw exceptions. Wrap calls in try-except:
|
||||
|
||||
```python
|
||||
try:
|
||||
result = service.method(params)
|
||||
if result:
|
||||
# Process result
|
||||
pass
|
||||
except Exception as e:
|
||||
print(f"Error: {e}")
|
||||
```
|
||||
|
||||
### Verbosity Control
|
||||
|
||||
Most services support `verbose` parameter:
|
||||
```python
|
||||
service = Service(verbose=False) # Suppress HTTP logs
|
||||
```
|
||||
|
||||
### Rate Limiting
|
||||
|
||||
Services have timeouts and rate limits:
|
||||
```python
|
||||
service.TIMEOUT = 30 # Adjust timeout
|
||||
service.DELAY = 1 # Delay between requests (if supported)
|
||||
```
|
||||
|
||||
### Output Formats
|
||||
|
||||
Common format parameters:
|
||||
- `frmt`: "xml", "json", "tab", "txt", "fasta"
|
||||
- `format`: Service-specific variants
|
||||
|
||||
### Caching
|
||||
|
||||
Some services cache results:
|
||||
```python
|
||||
service.CACHE = True # Enable caching
|
||||
service.clear_cache() # Clear cache
|
||||
```
|
||||
|
||||
## Additional Resources
|
||||
|
||||
For detailed API documentation:
|
||||
- Official docs: https://bioservices.readthedocs.io/
|
||||
- Individual service docs linked from main page
|
||||
- Source code: https://github.com/cokelaer/bioservices
|
||||
811
scientific-packages/bioservices/references/workflow_patterns.md
Normal file
811
scientific-packages/bioservices/references/workflow_patterns.md
Normal file
@@ -0,0 +1,811 @@
|
||||
# BioServices: Common Workflow Patterns
|
||||
|
||||
This document describes detailed multi-step workflows for common bioinformatics tasks using BioServices.
|
||||
|
||||
## Table of Contents
|
||||
|
||||
1. [Complete Protein Analysis Pipeline](#complete-protein-analysis-pipeline)
|
||||
2. [Pathway Discovery and Network Analysis](#pathway-discovery-and-network-analysis)
|
||||
3. [Compound Multi-Database Search](#compound-multi-database-search)
|
||||
4. [Batch Identifier Conversion](#batch-identifier-conversion)
|
||||
5. [Gene Functional Annotation](#gene-functional-annotation)
|
||||
6. [Protein Interaction Network Construction](#protein-interaction-network-construction)
|
||||
7. [Multi-Organism Comparative Analysis](#multi-organism-comparative-analysis)
|
||||
|
||||
---
|
||||
|
||||
## Complete Protein Analysis Pipeline
|
||||
|
||||
**Goal:** Given a protein name, retrieve sequence, find homologs, identify pathways, and discover interactions.
|
||||
|
||||
**Example:** Analyzing human ZAP70 protein
|
||||
|
||||
### Step 1: UniProt Search and Identifier Retrieval
|
||||
|
||||
```python
|
||||
from bioservices import UniProt
|
||||
|
||||
u = UniProt(verbose=False)
|
||||
|
||||
# Search for protein by name
|
||||
query = "ZAP70_HUMAN"
|
||||
results = u.search(query, frmt="tab", columns="id,genes,organism,length")
|
||||
|
||||
# Parse results
|
||||
lines = results.strip().split("\n")
|
||||
if len(lines) > 1:
|
||||
header = lines[0]
|
||||
data = lines[1].split("\t")
|
||||
uniprot_id = data[0] # e.g., P43403
|
||||
gene_names = data[1] # e.g., ZAP70
|
||||
|
||||
print(f"UniProt ID: {uniprot_id}")
|
||||
print(f"Gene names: {gene_names}")
|
||||
```
|
||||
|
||||
**Output:**
|
||||
- UniProt accession: P43403
|
||||
- Gene name: ZAP70
|
||||
|
||||
### Step 2: Sequence Retrieval
|
||||
|
||||
```python
|
||||
# Retrieve FASTA sequence
|
||||
sequence = u.retrieve(uniprot_id, frmt="fasta")
|
||||
print(sequence)
|
||||
|
||||
# Extract just the sequence string (remove header)
|
||||
seq_lines = sequence.split("\n")
|
||||
sequence_only = "".join(seq_lines[1:]) # Skip FASTA header
|
||||
```
|
||||
|
||||
**Output:** Complete protein sequence in FASTA format
|
||||
|
||||
### Step 3: BLAST Similarity Search
|
||||
|
||||
```python
|
||||
from bioservices import NCBIblast
|
||||
import time
|
||||
|
||||
s = NCBIblast(verbose=False)
|
||||
|
||||
# Submit BLAST job
|
||||
jobid = s.run(
|
||||
program="blastp",
|
||||
sequence=sequence_only,
|
||||
stype="protein",
|
||||
database="uniprotkb",
|
||||
email="your.email@example.com"
|
||||
)
|
||||
|
||||
print(f"BLAST Job ID: {jobid}")
|
||||
|
||||
# Wait for completion
|
||||
while True:
|
||||
status = s.getStatus(jobid)
|
||||
print(f"Status: {status}")
|
||||
if status == "FINISHED":
|
||||
break
|
||||
elif status == "ERROR":
|
||||
print("BLAST job failed")
|
||||
break
|
||||
time.sleep(5)
|
||||
|
||||
# Retrieve results
|
||||
if status == "FINISHED":
|
||||
blast_results = s.getResult(jobid, "out")
|
||||
print(blast_results[:500]) # Print first 500 characters
|
||||
```
|
||||
|
||||
**Output:** BLAST alignment results showing similar proteins
|
||||
|
||||
### Step 4: KEGG Pathway Discovery
|
||||
|
||||
```python
|
||||
from bioservices import KEGG
|
||||
|
||||
k = KEGG()
|
||||
|
||||
# Get KEGG gene ID from UniProt mapping
|
||||
kegg_mapping = u.mapping(fr="UniProtKB_AC-ID", to="KEGG", query=uniprot_id)
|
||||
print(f"KEGG mapping: {kegg_mapping}")
|
||||
|
||||
# Extract KEGG gene ID (e.g., hsa:7535)
|
||||
if kegg_mapping:
|
||||
kegg_gene_id = kegg_mapping[uniprot_id][0] if uniprot_id in kegg_mapping else None
|
||||
|
||||
if kegg_gene_id:
|
||||
# Find pathways containing this gene
|
||||
organism = kegg_gene_id.split(":")[0] # e.g., "hsa"
|
||||
gene_id = kegg_gene_id.split(":")[1] # e.g., "7535"
|
||||
|
||||
pathways = k.get_pathway_by_gene(gene_id, organism)
|
||||
print(f"Found {len(pathways)} pathways:")
|
||||
|
||||
# Get pathway names
|
||||
for pathway_id in pathways:
|
||||
pathway_info = k.get(pathway_id)
|
||||
# Parse NAME line
|
||||
for line in pathway_info.split("\n"):
|
||||
if line.startswith("NAME"):
|
||||
pathway_name = line.replace("NAME", "").strip()
|
||||
print(f" {pathway_id}: {pathway_name}")
|
||||
break
|
||||
```
|
||||
|
||||
**Output:**
|
||||
- path:hsa04064 - NF-kappa B signaling pathway
|
||||
- path:hsa04650 - Natural killer cell mediated cytotoxicity
|
||||
- path:hsa04660 - T cell receptor signaling pathway
|
||||
- path:hsa04662 - B cell receptor signaling pathway
|
||||
|
||||
### Step 5: Protein-Protein Interactions
|
||||
|
||||
```python
|
||||
from bioservices import PSICQUIC
|
||||
|
||||
p = PSICQUIC()
|
||||
|
||||
# Query MINT database for human (taxid:9606) interactions
|
||||
query = f"ZAP70 AND species:9606"
|
||||
interactions = p.query("mint", query)
|
||||
|
||||
# Parse PSI-MI TAB format results
|
||||
if interactions:
|
||||
interaction_lines = interactions.strip().split("\n")
|
||||
print(f"Found {len(interaction_lines)} interactions")
|
||||
|
||||
# Print first few interactions
|
||||
for line in interaction_lines[:5]:
|
||||
fields = line.split("\t")
|
||||
protein_a = fields[0]
|
||||
protein_b = fields[1]
|
||||
interaction_type = fields[11]
|
||||
print(f" {protein_a} - {protein_b}: {interaction_type}")
|
||||
```
|
||||
|
||||
**Output:** List of proteins that interact with ZAP70
|
||||
|
||||
### Step 6: Gene Ontology Annotation
|
||||
|
||||
```python
|
||||
from bioservices import QuickGO
|
||||
|
||||
g = QuickGO()
|
||||
|
||||
# Get GO annotations for protein
|
||||
annotations = g.Annotation(protein=uniprot_id, format="tsv")
|
||||
|
||||
if annotations:
|
||||
# Parse TSV results
|
||||
lines = annotations.strip().split("\n")
|
||||
print(f"Found {len(lines)-1} GO annotations")
|
||||
|
||||
# Display first few annotations
|
||||
for line in lines[1:6]: # Skip header
|
||||
fields = line.split("\t")
|
||||
go_id = fields[6]
|
||||
go_term = fields[7]
|
||||
go_aspect = fields[8]
|
||||
print(f" {go_id}: {go_term} [{go_aspect}]")
|
||||
```
|
||||
|
||||
**Output:** GO terms annotating ZAP70 function, process, and location
|
||||
|
||||
### Complete Pipeline Summary
|
||||
|
||||
**Inputs:** Protein name (e.g., "ZAP70_HUMAN")
|
||||
|
||||
**Outputs:**
|
||||
1. UniProt accession and gene name
|
||||
2. Protein sequence (FASTA)
|
||||
3. Similar proteins (BLAST results)
|
||||
4. Biological pathways (KEGG)
|
||||
5. Interaction partners (PSICQUIC)
|
||||
6. Functional annotations (GO terms)
|
||||
|
||||
**Script:** `scripts/protein_analysis_workflow.py` automates this entire pipeline.
|
||||
|
||||
---
|
||||
|
||||
## Pathway Discovery and Network Analysis
|
||||
|
||||
**Goal:** Analyze all pathways for an organism and extract protein interaction networks.
|
||||
|
||||
**Example:** Human (hsa) pathway analysis
|
||||
|
||||
### Step 1: Get All Pathways for Organism
|
||||
|
||||
```python
|
||||
from bioservices import KEGG
|
||||
|
||||
k = KEGG()
|
||||
k.organism = "hsa"
|
||||
|
||||
# Get all pathway IDs
|
||||
pathway_ids = k.pathwayIds
|
||||
print(f"Found {len(pathway_ids)} pathways for {k.organism}")
|
||||
|
||||
# Display first few
|
||||
for pid in pathway_ids[:10]:
|
||||
print(f" {pid}")
|
||||
```
|
||||
|
||||
**Output:** List of ~300 human pathways
|
||||
|
||||
### Step 2: Parse Pathway for Interactions
|
||||
|
||||
```python
|
||||
# Analyze specific pathway
|
||||
pathway_id = "hsa04660" # T cell receptor signaling
|
||||
|
||||
# Get KGML data
|
||||
kgml_data = k.parse_kgml_pathway(pathway_id)
|
||||
|
||||
# Extract entries (genes/proteins)
|
||||
entries = kgml_data['entries']
|
||||
print(f"Pathway contains {len(entries)} entries")
|
||||
|
||||
# Extract relations (interactions)
|
||||
relations = kgml_data['relations']
|
||||
print(f"Found {len(relations)} relations")
|
||||
|
||||
# Analyze relation types
|
||||
relation_types = {}
|
||||
for rel in relations:
|
||||
rel_type = rel.get('name', 'unknown')
|
||||
relation_types[rel_type] = relation_types.get(rel_type, 0) + 1
|
||||
|
||||
print("\nRelation type distribution:")
|
||||
for rel_type, count in sorted(relation_types.items()):
|
||||
print(f" {rel_type}: {count}")
|
||||
```
|
||||
|
||||
**Output:**
|
||||
- Entry count (genes/proteins in pathway)
|
||||
- Relation count (interactions)
|
||||
- Distribution of interaction types (activation, inhibition, binding, etc.)
|
||||
|
||||
### Step 3: Extract Protein-Protein Interactions
|
||||
|
||||
```python
|
||||
# Filter for specific interaction types
|
||||
pprel_interactions = [
|
||||
rel for rel in relations
|
||||
if rel.get('link') == 'PPrel' # Protein-protein relation
|
||||
]
|
||||
|
||||
print(f"Found {len(pprel_interactions)} protein-protein interactions")
|
||||
|
||||
# Extract interaction details
|
||||
for rel in pprel_interactions[:10]:
|
||||
entry1 = rel['entry1']
|
||||
entry2 = rel['entry2']
|
||||
interaction_type = rel.get('name', 'unknown')
|
||||
|
||||
print(f" {entry1} -> {entry2}: {interaction_type}")
|
||||
```
|
||||
|
||||
**Output:** Directed protein-protein interactions with types
|
||||
|
||||
### Step 4: Convert to Network Format (SIF)
|
||||
|
||||
```python
|
||||
# Get Simple Interaction Format (filters for key interactions)
|
||||
sif_data = k.pathway2sif(pathway_id)
|
||||
|
||||
# SIF format: source, interaction_type, target
|
||||
print("\nSimple Interaction Format:")
|
||||
for interaction in sif_data[:10]:
|
||||
print(f" {interaction}")
|
||||
```
|
||||
|
||||
**Output:** Network edges suitable for Cytoscape or NetworkX
|
||||
|
||||
### Step 5: Batch Analysis of All Pathways
|
||||
|
||||
```python
|
||||
import pandas as pd
|
||||
|
||||
# Analyze all pathways (this takes time!)
|
||||
all_results = []
|
||||
|
||||
for pathway_id in pathway_ids[:50]: # Limit for example
|
||||
try:
|
||||
kgml = k.parse_kgml_pathway(pathway_id)
|
||||
|
||||
result = {
|
||||
'pathway_id': pathway_id,
|
||||
'num_entries': len(kgml.get('entries', [])),
|
||||
'num_relations': len(kgml.get('relations', []))
|
||||
}
|
||||
|
||||
all_results.append(result)
|
||||
|
||||
except Exception as e:
|
||||
print(f"Error parsing {pathway_id}: {e}")
|
||||
|
||||
# Create DataFrame
|
||||
df = pd.DataFrame(all_results)
|
||||
print(df.describe())
|
||||
|
||||
# Find largest pathways
|
||||
print("\nLargest pathways:")
|
||||
print(df.nlargest(10, 'num_entries')[['pathway_id', 'num_entries', 'num_relations']])
|
||||
```
|
||||
|
||||
**Output:** Statistical summary of pathway sizes and interaction densities
|
||||
|
||||
**Script:** `scripts/pathway_analysis.py` implements this workflow with export options.
|
||||
|
||||
---
|
||||
|
||||
## Compound Multi-Database Search
|
||||
|
||||
**Goal:** Search for compound by name and retrieve identifiers across KEGG, ChEBI, and ChEMBL.
|
||||
|
||||
**Example:** Geldanamycin (antibiotic)
|
||||
|
||||
### Step 1: Search KEGG Compound Database
|
||||
|
||||
```python
|
||||
from bioservices import KEGG
|
||||
|
||||
k = KEGG()
|
||||
|
||||
# Search by compound name
|
||||
compound_name = "Geldanamycin"
|
||||
results = k.find("compound", compound_name)
|
||||
|
||||
print(f"KEGG search results for '{compound_name}':")
|
||||
print(results)
|
||||
|
||||
# Extract compound ID
|
||||
if results:
|
||||
lines = results.strip().split("\n")
|
||||
if lines:
|
||||
kegg_id = lines[0].split("\t")[0] # e.g., cpd:C11222
|
||||
kegg_id_clean = kegg_id.replace("cpd:", "") # C11222
|
||||
print(f"\nKEGG Compound ID: {kegg_id_clean}")
|
||||
```
|
||||
|
||||
**Output:** KEGG ID (e.g., C11222)
|
||||
|
||||
### Step 2: Get KEGG Entry with Database Links
|
||||
|
||||
```python
|
||||
# Retrieve compound entry
|
||||
compound_entry = k.get(kegg_id)
|
||||
|
||||
# Parse entry for database links
|
||||
chebi_id = None
|
||||
for line in compound_entry.split("\n"):
|
||||
if "ChEBI:" in line:
|
||||
# Extract ChEBI ID
|
||||
parts = line.split("ChEBI:")
|
||||
if len(parts) > 1:
|
||||
chebi_id = parts[1].strip().split()[0]
|
||||
print(f"ChEBI ID: {chebi_id}")
|
||||
break
|
||||
|
||||
# Display entry snippet
|
||||
print("\nKEGG Entry (first 500 chars):")
|
||||
print(compound_entry[:500])
|
||||
```
|
||||
|
||||
**Output:** ChEBI ID (e.g., 5292) and compound information
|
||||
|
||||
### Step 3: Cross-Reference to ChEMBL via UniChem
|
||||
|
||||
```python
|
||||
from bioservices import UniChem
|
||||
|
||||
u = UniChem()
|
||||
|
||||
# Convert KEGG → ChEMBL
|
||||
try:
|
||||
chembl_id = u.get_compound_id_from_kegg(kegg_id_clean)
|
||||
print(f"ChEMBL ID: {chembl_id}")
|
||||
except Exception as e:
|
||||
print(f"UniChem lookup failed: {e}")
|
||||
chembl_id = None
|
||||
```
|
||||
|
||||
**Output:** ChEMBL ID (e.g., CHEMBL278315)
|
||||
|
||||
### Step 4: Retrieve Detailed Information
|
||||
|
||||
```python
|
||||
# Get ChEBI information
|
||||
if chebi_id:
|
||||
from bioservices import ChEBI
|
||||
c = ChEBI()
|
||||
|
||||
try:
|
||||
chebi_entity = c.getCompleteEntity(f"CHEBI:{chebi_id}")
|
||||
print(f"\nChEBI Formula: {chebi_entity.Formulae}")
|
||||
print(f"ChEBI Name: {chebi_entity.chebiAsciiName}")
|
||||
except Exception as e:
|
||||
print(f"ChEBI lookup failed: {e}")
|
||||
|
||||
# Get ChEMBL information
|
||||
if chembl_id:
|
||||
from bioservices import ChEMBL
|
||||
chembl = ChEMBL()
|
||||
|
||||
try:
|
||||
chembl_compound = chembl.get_compound_by_chemblId(chembl_id)
|
||||
print(f"\nChEMBL Molecular Weight: {chembl_compound['molecule_properties']['full_mwt']}")
|
||||
print(f"ChEMBL SMILES: {chembl_compound['molecule_structures']['canonical_smiles']}")
|
||||
except Exception as e:
|
||||
print(f"ChEMBL lookup failed: {e}")
|
||||
```
|
||||
|
||||
**Output:** Chemical properties from multiple databases
|
||||
|
||||
### Complete Compound Workflow Summary
|
||||
|
||||
**Input:** Compound name (e.g., "Geldanamycin")
|
||||
|
||||
**Output:**
|
||||
- KEGG ID: C11222
|
||||
- ChEBI ID: 5292
|
||||
- ChEMBL ID: CHEMBL278315
|
||||
- Chemical formula
|
||||
- Molecular weight
|
||||
- SMILES structure
|
||||
|
||||
**Script:** `scripts/compound_cross_reference.py` automates this workflow.
|
||||
|
||||
---
|
||||
|
||||
## Batch Identifier Conversion
|
||||
|
||||
**Goal:** Convert multiple identifiers between databases efficiently.
|
||||
|
||||
### Batch UniProt → KEGG Mapping
|
||||
|
||||
```python
|
||||
from bioservices import UniProt
|
||||
|
||||
u = UniProt()
|
||||
|
||||
# List of UniProt IDs
|
||||
uniprot_ids = ["P43403", "P04637", "P53779", "Q9Y6K9"]
|
||||
|
||||
# Batch mapping (comma-separated)
|
||||
query_string = ",".join(uniprot_ids)
|
||||
results = u.mapping(fr="UniProtKB_AC-ID", to="KEGG", query=query_string)
|
||||
|
||||
print("UniProt → KEGG mapping:")
|
||||
for uniprot_id, kegg_ids in results.items():
|
||||
print(f" {uniprot_id} → {kegg_ids}")
|
||||
```
|
||||
|
||||
**Output:** Dictionary mapping each UniProt ID to KEGG gene IDs
|
||||
|
||||
### Batch File Processing
|
||||
|
||||
```python
|
||||
import csv
|
||||
|
||||
# Read identifiers from file
|
||||
def read_ids_from_file(filename):
|
||||
with open(filename, 'r') as f:
|
||||
ids = [line.strip() for line in f if line.strip()]
|
||||
return ids
|
||||
|
||||
# Process in chunks (API limits)
|
||||
def batch_convert(ids, from_db, to_db, chunk_size=100):
|
||||
u = UniProt()
|
||||
all_results = {}
|
||||
|
||||
for i in range(0, len(ids), chunk_size):
|
||||
chunk = ids[i:i+chunk_size]
|
||||
query = ",".join(chunk)
|
||||
|
||||
try:
|
||||
results = u.mapping(fr=from_db, to=to_db, query=query)
|
||||
all_results.update(results)
|
||||
print(f"Processed {min(i+chunk_size, len(ids))}/{len(ids)}")
|
||||
except Exception as e:
|
||||
print(f"Error processing chunk {i}: {e}")
|
||||
|
||||
return all_results
|
||||
|
||||
# Write results to CSV
|
||||
def write_mapping_to_csv(mapping, output_file):
|
||||
with open(output_file, 'w', newline='') as f:
|
||||
writer = csv.writer(f)
|
||||
writer.writerow(['Source_ID', 'Target_IDs'])
|
||||
|
||||
for source_id, target_ids in mapping.items():
|
||||
target_str = ";".join(target_ids) if target_ids else "No mapping"
|
||||
writer.writerow([source_id, target_str])
|
||||
|
||||
# Example usage
|
||||
input_ids = read_ids_from_file("uniprot_ids.txt")
|
||||
mapping = batch_convert(input_ids, "UniProtKB_AC-ID", "KEGG", chunk_size=50)
|
||||
write_mapping_to_csv(mapping, "uniprot_to_kegg_mapping.csv")
|
||||
```
|
||||
|
||||
**Script:** `scripts/batch_id_converter.py` provides command-line batch conversion.
|
||||
|
||||
---
|
||||
|
||||
## Gene Functional Annotation
|
||||
|
||||
**Goal:** Retrieve comprehensive functional information for a gene.
|
||||
|
||||
### Workflow
|
||||
|
||||
```python
|
||||
from bioservices import UniProt, KEGG, QuickGO
|
||||
|
||||
# Gene of interest
|
||||
gene_symbol = "TP53"
|
||||
|
||||
# 1. Find UniProt entry
|
||||
u = UniProt()
|
||||
search_results = u.search(f"gene:{gene_symbol} AND organism:9606",
|
||||
frmt="tab",
|
||||
columns="id,genes,protein names")
|
||||
|
||||
# Extract UniProt ID
|
||||
lines = search_results.strip().split("\n")
|
||||
if len(lines) > 1:
|
||||
uniprot_id = lines[1].split("\t")[0]
|
||||
protein_name = lines[1].split("\t")[2]
|
||||
print(f"Protein: {protein_name}")
|
||||
print(f"UniProt ID: {uniprot_id}")
|
||||
|
||||
# 2. Get KEGG pathways
|
||||
kegg_mapping = u.mapping(fr="UniProtKB_AC-ID", to="KEGG", query=uniprot_id)
|
||||
if uniprot_id in kegg_mapping:
|
||||
kegg_id = kegg_mapping[uniprot_id][0]
|
||||
|
||||
k = KEGG()
|
||||
organism, gene_id = kegg_id.split(":")
|
||||
pathways = k.get_pathway_by_gene(gene_id, organism)
|
||||
|
||||
print(f"\nPathways ({len(pathways)}):")
|
||||
for pathway_id in pathways[:5]:
|
||||
print(f" {pathway_id}")
|
||||
|
||||
# 3. Get GO annotations
|
||||
g = QuickGO()
|
||||
go_annotations = g.Annotation(protein=uniprot_id, format="tsv")
|
||||
|
||||
if go_annotations:
|
||||
lines = go_annotations.strip().split("\n")
|
||||
print(f"\nGO Annotations ({len(lines)-1} total):")
|
||||
|
||||
# Group by aspect
|
||||
aspects = {"P": [], "F": [], "C": []}
|
||||
for line in lines[1:]:
|
||||
fields = line.split("\t")
|
||||
go_aspect = fields[8] # P, F, or C
|
||||
go_term = fields[7]
|
||||
aspects[go_aspect].append(go_term)
|
||||
|
||||
print(f" Biological Process: {len(aspects['P'])} terms")
|
||||
print(f" Molecular Function: {len(aspects['F'])} terms")
|
||||
print(f" Cellular Component: {len(aspects['C'])} terms")
|
||||
|
||||
# 4. Get protein sequence features
|
||||
full_entry = u.retrieve(uniprot_id, frmt="txt")
|
||||
print("\nProtein Features:")
|
||||
for line in full_entry.split("\n"):
|
||||
if line.startswith("FT DOMAIN"):
|
||||
print(f" {line}")
|
||||
```
|
||||
|
||||
**Output:** Comprehensive annotation including name, pathways, GO terms, and features.
|
||||
|
||||
---
|
||||
|
||||
## Protein Interaction Network Construction
|
||||
|
||||
**Goal:** Build a protein-protein interaction network for a set of proteins.
|
||||
|
||||
### Workflow
|
||||
|
||||
```python
|
||||
from bioservices import PSICQUIC
|
||||
import networkx as nx
|
||||
|
||||
# Proteins of interest
|
||||
proteins = ["ZAP70", "LCK", "LAT", "SLP76", "PLCg1"]
|
||||
|
||||
# Initialize PSICQUIC
|
||||
p = PSICQUIC()
|
||||
|
||||
# Build network
|
||||
G = nx.Graph()
|
||||
|
||||
for protein in proteins:
|
||||
# Query for human interactions
|
||||
query = f"{protein} AND species:9606"
|
||||
|
||||
try:
|
||||
results = p.query("intact", query)
|
||||
|
||||
if results:
|
||||
lines = results.strip().split("\n")
|
||||
|
||||
for line in lines:
|
||||
fields = line.split("\t")
|
||||
# Extract protein names (simplified)
|
||||
protein_a = fields[4].split(":")[1] if ":" in fields[4] else fields[4]
|
||||
protein_b = fields[5].split(":")[1] if ":" in fields[5] else fields[5]
|
||||
|
||||
# Add edge
|
||||
G.add_edge(protein_a, protein_b)
|
||||
|
||||
except Exception as e:
|
||||
print(f"Error querying {protein}: {e}")
|
||||
|
||||
print(f"Network: {G.number_of_nodes()} nodes, {G.number_of_edges()} edges")
|
||||
|
||||
# Analyze network
|
||||
print("\nNode degrees:")
|
||||
for node in proteins:
|
||||
if node in G:
|
||||
print(f" {node}: {G.degree(node)} interactions")
|
||||
|
||||
# Export for visualization
|
||||
nx.write_gml(G, "protein_network.gml")
|
||||
print("\nNetwork exported to protein_network.gml")
|
||||
```
|
||||
|
||||
**Output:** NetworkX graph exported in GML format for Cytoscape visualization.
|
||||
|
||||
---
|
||||
|
||||
## Multi-Organism Comparative Analysis
|
||||
|
||||
**Goal:** Compare pathway or gene presence across multiple organisms.
|
||||
|
||||
### Workflow
|
||||
|
||||
```python
|
||||
from bioservices import KEGG
|
||||
|
||||
k = KEGG()
|
||||
|
||||
# Organisms to compare
|
||||
organisms = ["hsa", "mmu", "dme", "sce"] # Human, mouse, fly, yeast
|
||||
organism_names = {
|
||||
"hsa": "Human",
|
||||
"mmu": "Mouse",
|
||||
"dme": "Fly",
|
||||
"sce": "Yeast"
|
||||
}
|
||||
|
||||
# Pathway of interest
|
||||
pathway_name = "cell cycle"
|
||||
|
||||
print(f"Searching for '{pathway_name}' pathway across organisms:\n")
|
||||
|
||||
for org in organisms:
|
||||
k.organism = org
|
||||
|
||||
# Search pathways
|
||||
results = k.lookfor_pathway(pathway_name)
|
||||
|
||||
print(f"{organism_names[org]} ({org}):")
|
||||
if results:
|
||||
for pathway in results[:3]: # Show first 3
|
||||
print(f" {pathway}")
|
||||
else:
|
||||
print(" No matches found")
|
||||
print()
|
||||
```
|
||||
|
||||
**Output:** Pathway presence/absence across organisms.
|
||||
|
||||
---
|
||||
|
||||
## Best Practices for Workflows
|
||||
|
||||
### 1. Error Handling
|
||||
|
||||
Always wrap service calls:
|
||||
```python
|
||||
try:
|
||||
result = service.method(params)
|
||||
if result:
|
||||
# Process
|
||||
pass
|
||||
except Exception as e:
|
||||
print(f"Error: {e}")
|
||||
```
|
||||
|
||||
### 2. Rate Limiting
|
||||
|
||||
Add delays for batch processing:
|
||||
```python
|
||||
import time
|
||||
|
||||
for item in items:
|
||||
result = service.query(item)
|
||||
time.sleep(0.5) # 500ms delay
|
||||
```
|
||||
|
||||
### 3. Result Validation
|
||||
|
||||
Check for empty or unexpected results:
|
||||
```python
|
||||
if result and len(result) > 0:
|
||||
# Process
|
||||
pass
|
||||
else:
|
||||
print("No results returned")
|
||||
```
|
||||
|
||||
### 4. Progress Reporting
|
||||
|
||||
For long workflows:
|
||||
```python
|
||||
total = len(items)
|
||||
for i, item in enumerate(items):
|
||||
# Process item
|
||||
if (i + 1) % 10 == 0:
|
||||
print(f"Processed {i+1}/{total}")
|
||||
```
|
||||
|
||||
### 5. Data Export
|
||||
|
||||
Save intermediate results:
|
||||
```python
|
||||
import json
|
||||
|
||||
with open("results.json", "w") as f:
|
||||
json.dump(results, f, indent=2)
|
||||
```
|
||||
|
||||
---
|
||||
|
||||
## Integration with Other Tools
|
||||
|
||||
### BioPython Integration
|
||||
|
||||
```python
|
||||
from bioservices import UniProt
|
||||
from Bio import SeqIO
|
||||
from io import StringIO
|
||||
|
||||
u = UniProt()
|
||||
fasta_data = u.retrieve("P43403", "fasta")
|
||||
|
||||
# Parse with BioPython
|
||||
fasta_io = StringIO(fasta_data)
|
||||
record = SeqIO.read(fasta_io, "fasta")
|
||||
|
||||
print(f"Sequence length: {len(record.seq)}")
|
||||
print(f"Description: {record.description}")
|
||||
```
|
||||
|
||||
### Pandas Integration
|
||||
|
||||
```python
|
||||
from bioservices import UniProt
|
||||
import pandas as pd
|
||||
from io import StringIO
|
||||
|
||||
u = UniProt()
|
||||
results = u.search("zap70", frmt="tab", columns="id,genes,length,organism")
|
||||
|
||||
# Load into DataFrame
|
||||
df = pd.read_csv(StringIO(results), sep="\t")
|
||||
print(df.head())
|
||||
print(df.describe())
|
||||
```
|
||||
|
||||
### NetworkX Integration
|
||||
|
||||
See Protein Interaction Network Construction above.
|
||||
|
||||
---
|
||||
|
||||
For complete working examples, see the scripts in `scripts/` directory.
|
||||
347
scientific-packages/bioservices/scripts/batch_id_converter.py
Executable file
347
scientific-packages/bioservices/scripts/batch_id_converter.py
Executable file
@@ -0,0 +1,347 @@
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
Batch Identifier Converter
|
||||
|
||||
This script converts multiple identifiers between biological databases
|
||||
using UniProt's mapping service. Supports batch processing with
|
||||
automatic chunking and error handling.
|
||||
|
||||
Usage:
|
||||
python batch_id_converter.py INPUT_FILE --from DB1 --to DB2 [options]
|
||||
|
||||
Examples:
|
||||
python batch_id_converter.py uniprot_ids.txt --from UniProtKB_AC-ID --to KEGG
|
||||
python batch_id_converter.py gene_ids.txt --from GeneID --to UniProtKB --output mapping.csv
|
||||
python batch_id_converter.py ids.txt --from UniProtKB_AC-ID --to Ensembl --chunk-size 50
|
||||
|
||||
Input file format:
|
||||
One identifier per line (plain text)
|
||||
|
||||
Common database codes:
|
||||
UniProtKB_AC-ID - UniProt accession/ID
|
||||
KEGG - KEGG gene IDs
|
||||
GeneID - NCBI Gene (Entrez) IDs
|
||||
Ensembl - Ensembl gene IDs
|
||||
Ensembl_Protein - Ensembl protein IDs
|
||||
RefSeq_Protein - RefSeq protein IDs
|
||||
PDB - Protein Data Bank IDs
|
||||
HGNC - Human gene symbols
|
||||
GO - Gene Ontology IDs
|
||||
"""
|
||||
|
||||
import sys
|
||||
import argparse
|
||||
import csv
|
||||
import time
|
||||
from bioservices import UniProt
|
||||
|
||||
|
||||
# Common database code mappings
|
||||
DATABASE_CODES = {
|
||||
'uniprot': 'UniProtKB_AC-ID',
|
||||
'uniprotkb': 'UniProtKB_AC-ID',
|
||||
'kegg': 'KEGG',
|
||||
'geneid': 'GeneID',
|
||||
'entrez': 'GeneID',
|
||||
'ensembl': 'Ensembl',
|
||||
'ensembl_protein': 'Ensembl_Protein',
|
||||
'ensembl_transcript': 'Ensembl_Transcript',
|
||||
'refseq': 'RefSeq_Protein',
|
||||
'refseq_protein': 'RefSeq_Protein',
|
||||
'pdb': 'PDB',
|
||||
'hgnc': 'HGNC',
|
||||
'mgi': 'MGI',
|
||||
'go': 'GO',
|
||||
'pfam': 'Pfam',
|
||||
'interpro': 'InterPro',
|
||||
'reactome': 'Reactome',
|
||||
'string': 'STRING',
|
||||
'biogrid': 'BioGRID'
|
||||
}
|
||||
|
||||
|
||||
def normalize_database_code(code):
|
||||
"""Normalize database code to official format."""
|
||||
# Try exact match first
|
||||
if code in DATABASE_CODES.values():
|
||||
return code
|
||||
|
||||
# Try lowercase lookup
|
||||
lowercase = code.lower()
|
||||
if lowercase in DATABASE_CODES:
|
||||
return DATABASE_CODES[lowercase]
|
||||
|
||||
# Return as-is if not found (may still be valid)
|
||||
return code
|
||||
|
||||
|
||||
def read_ids_from_file(filename):
|
||||
"""Read identifiers from file (one per line)."""
|
||||
print(f"Reading identifiers from {filename}...")
|
||||
|
||||
ids = []
|
||||
with open(filename, 'r') as f:
|
||||
for line in f:
|
||||
line = line.strip()
|
||||
if line and not line.startswith('#'):
|
||||
ids.append(line)
|
||||
|
||||
print(f"✓ Read {len(ids)} identifier(s)")
|
||||
|
||||
return ids
|
||||
|
||||
|
||||
def batch_convert(ids, from_db, to_db, chunk_size=100, delay=0.5):
|
||||
"""Convert IDs with automatic chunking and error handling."""
|
||||
print(f"\nConverting {len(ids)} IDs:")
|
||||
print(f" From: {from_db}")
|
||||
print(f" To: {to_db}")
|
||||
print(f" Chunk size: {chunk_size}")
|
||||
print()
|
||||
|
||||
u = UniProt(verbose=False)
|
||||
all_results = {}
|
||||
failed_ids = []
|
||||
|
||||
total_chunks = (len(ids) + chunk_size - 1) // chunk_size
|
||||
|
||||
for i in range(0, len(ids), chunk_size):
|
||||
chunk = ids[i:i+chunk_size]
|
||||
chunk_num = (i // chunk_size) + 1
|
||||
|
||||
query = ",".join(chunk)
|
||||
|
||||
try:
|
||||
print(f" [{chunk_num}/{total_chunks}] Processing {len(chunk)} IDs...", end=" ")
|
||||
|
||||
results = u.mapping(fr=from_db, to=to_db, query=query)
|
||||
|
||||
if results:
|
||||
all_results.update(results)
|
||||
mapped_count = len([v for v in results.values() if v])
|
||||
print(f"✓ Mapped: {mapped_count}/{len(chunk)}")
|
||||
else:
|
||||
print(f"✗ No mappings returned")
|
||||
failed_ids.extend(chunk)
|
||||
|
||||
# Rate limiting
|
||||
if delay > 0 and i + chunk_size < len(ids):
|
||||
time.sleep(delay)
|
||||
|
||||
except Exception as e:
|
||||
print(f"✗ Error: {e}")
|
||||
|
||||
# Try individual IDs in failed chunk
|
||||
print(f" Retrying individual IDs...")
|
||||
for single_id in chunk:
|
||||
try:
|
||||
result = u.mapping(fr=from_db, to=to_db, query=single_id)
|
||||
if result:
|
||||
all_results.update(result)
|
||||
print(f" ✓ {single_id}")
|
||||
else:
|
||||
failed_ids.append(single_id)
|
||||
print(f" ✗ {single_id} - no mapping")
|
||||
except Exception as e2:
|
||||
failed_ids.append(single_id)
|
||||
print(f" ✗ {single_id} - {e2}")
|
||||
|
||||
time.sleep(0.2)
|
||||
|
||||
# Add missing IDs to results (mark as failed)
|
||||
for id_ in ids:
|
||||
if id_ not in all_results:
|
||||
all_results[id_] = None
|
||||
|
||||
print(f"\n✓ Conversion complete:")
|
||||
print(f" Total: {len(ids)}")
|
||||
print(f" Mapped: {len([v for v in all_results.values() if v])}")
|
||||
print(f" Failed: {len(failed_ids)}")
|
||||
|
||||
return all_results, failed_ids
|
||||
|
||||
|
||||
def save_mapping_csv(mapping, output_file, from_db, to_db):
|
||||
"""Save mapping results to CSV."""
|
||||
print(f"\nSaving results to {output_file}...")
|
||||
|
||||
with open(output_file, 'w', newline='') as f:
|
||||
writer = csv.writer(f)
|
||||
|
||||
# Header
|
||||
writer.writerow(['Source_ID', 'Source_DB', 'Target_IDs', 'Target_DB', 'Mapping_Status'])
|
||||
|
||||
# Data
|
||||
for source_id, target_ids in sorted(mapping.items()):
|
||||
if target_ids:
|
||||
target_str = ";".join(target_ids)
|
||||
status = "Success"
|
||||
else:
|
||||
target_str = ""
|
||||
status = "Failed"
|
||||
|
||||
writer.writerow([source_id, from_db, target_str, to_db, status])
|
||||
|
||||
print(f"✓ Results saved")
|
||||
|
||||
|
||||
def save_failed_ids(failed_ids, output_file):
|
||||
"""Save failed IDs to file."""
|
||||
if not failed_ids:
|
||||
return
|
||||
|
||||
print(f"\nSaving failed IDs to {output_file}...")
|
||||
|
||||
with open(output_file, 'w') as f:
|
||||
for id_ in failed_ids:
|
||||
f.write(f"{id_}\n")
|
||||
|
||||
print(f"✓ Saved {len(failed_ids)} failed ID(s)")
|
||||
|
||||
|
||||
def print_mapping_summary(mapping, from_db, to_db):
|
||||
"""Print summary of mapping results."""
|
||||
print(f"\n{'='*70}")
|
||||
print("MAPPING SUMMARY")
|
||||
print(f"{'='*70}")
|
||||
|
||||
total = len(mapping)
|
||||
mapped = len([v for v in mapping.values() if v])
|
||||
failed = total - mapped
|
||||
|
||||
print(f"\nSource database: {from_db}")
|
||||
print(f"Target database: {to_db}")
|
||||
print(f"\nTotal identifiers: {total}")
|
||||
print(f"Successfully mapped: {mapped} ({mapped/total*100:.1f}%)")
|
||||
print(f"Failed to map: {failed} ({failed/total*100:.1f}%)")
|
||||
|
||||
# Show some examples
|
||||
if mapped > 0:
|
||||
print(f"\nExample mappings (first 5):")
|
||||
count = 0
|
||||
for source_id, target_ids in mapping.items():
|
||||
if target_ids:
|
||||
target_str = ", ".join(target_ids[:3])
|
||||
if len(target_ids) > 3:
|
||||
target_str += f" ... +{len(target_ids)-3} more"
|
||||
print(f" {source_id} → {target_str}")
|
||||
count += 1
|
||||
if count >= 5:
|
||||
break
|
||||
|
||||
# Show multiple mapping statistics
|
||||
multiple_mappings = [v for v in mapping.values() if v and len(v) > 1]
|
||||
if multiple_mappings:
|
||||
print(f"\nMultiple target mappings: {len(multiple_mappings)} ID(s)")
|
||||
print(f" (These source IDs map to multiple target IDs)")
|
||||
|
||||
print(f"{'='*70}")
|
||||
|
||||
|
||||
def list_common_databases():
|
||||
"""Print list of common database codes."""
|
||||
print("\nCommon Database Codes:")
|
||||
print("-" * 70)
|
||||
print(f"{'Alias':<20} {'Official Code':<30}")
|
||||
print("-" * 70)
|
||||
|
||||
for alias, code in sorted(DATABASE_CODES.items()):
|
||||
if alias != code.lower():
|
||||
print(f"{alias:<20} {code:<30}")
|
||||
|
||||
print("-" * 70)
|
||||
print("\nNote: Many other database codes are supported.")
|
||||
print("See UniProt documentation for complete list.")
|
||||
|
||||
|
||||
def main():
|
||||
"""Main conversion workflow."""
|
||||
parser = argparse.ArgumentParser(
|
||||
description="Batch convert biological identifiers between databases",
|
||||
formatter_class=argparse.RawDescriptionHelpFormatter,
|
||||
epilog="""
|
||||
Examples:
|
||||
python batch_id_converter.py uniprot_ids.txt --from UniProtKB_AC-ID --to KEGG
|
||||
python batch_id_converter.py ids.txt --from GeneID --to UniProtKB -o mapping.csv
|
||||
python batch_id_converter.py ids.txt --from uniprot --to ensembl --chunk-size 50
|
||||
|
||||
Common database codes:
|
||||
UniProtKB_AC-ID, KEGG, GeneID, Ensembl, Ensembl_Protein,
|
||||
RefSeq_Protein, PDB, HGNC, GO, Pfam, InterPro, Reactome
|
||||
|
||||
Use --list-databases to see all supported aliases.
|
||||
"""
|
||||
)
|
||||
parser.add_argument("input_file", help="Input file with IDs (one per line)")
|
||||
parser.add_argument("--from", dest="from_db", required=True,
|
||||
help="Source database code")
|
||||
parser.add_argument("--to", dest="to_db", required=True,
|
||||
help="Target database code")
|
||||
parser.add_argument("-o", "--output", default=None,
|
||||
help="Output CSV file (default: mapping_results.csv)")
|
||||
parser.add_argument("--chunk-size", type=int, default=100,
|
||||
help="Number of IDs per batch (default: 100)")
|
||||
parser.add_argument("--delay", type=float, default=0.5,
|
||||
help="Delay between batches in seconds (default: 0.5)")
|
||||
parser.add_argument("--save-failed", action="store_true",
|
||||
help="Save failed IDs to separate file")
|
||||
parser.add_argument("--list-databases", action="store_true",
|
||||
help="List common database codes and exit")
|
||||
|
||||
args = parser.parse_args()
|
||||
|
||||
# List databases and exit
|
||||
if args.list_databases:
|
||||
list_common_databases()
|
||||
sys.exit(0)
|
||||
|
||||
print("=" * 70)
|
||||
print("BIOSERVICES: Batch Identifier Converter")
|
||||
print("=" * 70)
|
||||
|
||||
# Normalize database codes
|
||||
from_db = normalize_database_code(args.from_db)
|
||||
to_db = normalize_database_code(args.to_db)
|
||||
|
||||
if from_db != args.from_db:
|
||||
print(f"\nNote: Normalized '{args.from_db}' → '{from_db}'")
|
||||
if to_db != args.to_db:
|
||||
print(f"Note: Normalized '{args.to_db}' → '{to_db}'")
|
||||
|
||||
# Read input IDs
|
||||
try:
|
||||
ids = read_ids_from_file(args.input_file)
|
||||
except Exception as e:
|
||||
print(f"\n✗ Error reading input file: {e}")
|
||||
sys.exit(1)
|
||||
|
||||
if not ids:
|
||||
print("\n✗ No IDs found in input file")
|
||||
sys.exit(1)
|
||||
|
||||
# Perform conversion
|
||||
mapping, failed_ids = batch_convert(
|
||||
ids,
|
||||
from_db,
|
||||
to_db,
|
||||
chunk_size=args.chunk_size,
|
||||
delay=args.delay
|
||||
)
|
||||
|
||||
# Print summary
|
||||
print_mapping_summary(mapping, from_db, to_db)
|
||||
|
||||
# Save results
|
||||
output_file = args.output or "mapping_results.csv"
|
||||
save_mapping_csv(mapping, output_file, from_db, to_db)
|
||||
|
||||
# Save failed IDs if requested
|
||||
if args.save_failed and failed_ids:
|
||||
failed_file = output_file.replace(".csv", "_failed.txt")
|
||||
save_failed_ids(failed_ids, failed_file)
|
||||
|
||||
print(f"\n✓ Done!")
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
main()
|
||||
378
scientific-packages/bioservices/scripts/compound_cross_reference.py
Executable file
378
scientific-packages/bioservices/scripts/compound_cross_reference.py
Executable file
@@ -0,0 +1,378 @@
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
Compound Cross-Database Search
|
||||
|
||||
This script searches for a compound by name and retrieves identifiers
|
||||
from multiple databases:
|
||||
- KEGG Compound
|
||||
- ChEBI
|
||||
- ChEMBL (via UniChem)
|
||||
- Basic compound properties
|
||||
|
||||
Usage:
|
||||
python compound_cross_reference.py COMPOUND_NAME [--output FILE]
|
||||
|
||||
Examples:
|
||||
python compound_cross_reference.py Geldanamycin
|
||||
python compound_cross_reference.py "Adenosine triphosphate"
|
||||
python compound_cross_reference.py Aspirin --output aspirin_info.txt
|
||||
"""
|
||||
|
||||
import sys
|
||||
import argparse
|
||||
from bioservices import KEGG, UniChem, ChEBI, ChEMBL
|
||||
|
||||
|
||||
def search_kegg_compound(compound_name):
|
||||
"""Search KEGG for compound by name."""
|
||||
print(f"\n{'='*70}")
|
||||
print("STEP 1: KEGG Compound Search")
|
||||
print(f"{'='*70}")
|
||||
|
||||
k = KEGG()
|
||||
|
||||
print(f"Searching KEGG for: {compound_name}")
|
||||
|
||||
try:
|
||||
results = k.find("compound", compound_name)
|
||||
|
||||
if not results or not results.strip():
|
||||
print(f"✗ No results found in KEGG")
|
||||
return k, None
|
||||
|
||||
# Parse results
|
||||
lines = results.strip().split("\n")
|
||||
print(f"✓ Found {len(lines)} result(s):\n")
|
||||
|
||||
for i, line in enumerate(lines[:5], 1):
|
||||
parts = line.split("\t")
|
||||
kegg_id = parts[0]
|
||||
description = parts[1] if len(parts) > 1 else "No description"
|
||||
print(f" {i}. {kegg_id}: {description}")
|
||||
|
||||
# Use first result
|
||||
first_result = lines[0].split("\t")
|
||||
kegg_id = first_result[0].replace("cpd:", "")
|
||||
|
||||
print(f"\nUsing: {kegg_id}")
|
||||
|
||||
return k, kegg_id
|
||||
|
||||
except Exception as e:
|
||||
print(f"✗ Error: {e}")
|
||||
return k, None
|
||||
|
||||
|
||||
def get_kegg_info(kegg, kegg_id):
|
||||
"""Retrieve detailed KEGG compound information."""
|
||||
print(f"\n{'='*70}")
|
||||
print("STEP 2: KEGG Compound Details")
|
||||
print(f"{'='*70}")
|
||||
|
||||
try:
|
||||
print(f"Retrieving KEGG entry for {kegg_id}...")
|
||||
|
||||
entry = kegg.get(f"cpd:{kegg_id}")
|
||||
|
||||
if not entry:
|
||||
print("✗ Failed to retrieve entry")
|
||||
return None
|
||||
|
||||
# Parse entry
|
||||
compound_info = {
|
||||
'kegg_id': kegg_id,
|
||||
'name': None,
|
||||
'formula': None,
|
||||
'exact_mass': None,
|
||||
'mol_weight': None,
|
||||
'chebi_id': None,
|
||||
'pathways': []
|
||||
}
|
||||
|
||||
current_section = None
|
||||
|
||||
for line in entry.split("\n"):
|
||||
if line.startswith("NAME"):
|
||||
compound_info['name'] = line.replace("NAME", "").strip().rstrip(";")
|
||||
|
||||
elif line.startswith("FORMULA"):
|
||||
compound_info['formula'] = line.replace("FORMULA", "").strip()
|
||||
|
||||
elif line.startswith("EXACT_MASS"):
|
||||
compound_info['exact_mass'] = line.replace("EXACT_MASS", "").strip()
|
||||
|
||||
elif line.startswith("MOL_WEIGHT"):
|
||||
compound_info['mol_weight'] = line.replace("MOL_WEIGHT", "").strip()
|
||||
|
||||
elif "ChEBI:" in line:
|
||||
parts = line.split("ChEBI:")
|
||||
if len(parts) > 1:
|
||||
compound_info['chebi_id'] = parts[1].strip().split()[0]
|
||||
|
||||
elif line.startswith("PATHWAY"):
|
||||
current_section = "pathway"
|
||||
pathway = line.replace("PATHWAY", "").strip()
|
||||
if pathway:
|
||||
compound_info['pathways'].append(pathway)
|
||||
|
||||
elif current_section == "pathway" and line.startswith(" "):
|
||||
pathway = line.strip()
|
||||
if pathway:
|
||||
compound_info['pathways'].append(pathway)
|
||||
|
||||
elif line.startswith(" ") and not line.startswith(" "):
|
||||
current_section = None
|
||||
|
||||
# Display information
|
||||
print(f"\n✓ KEGG Compound Information:")
|
||||
print(f" ID: {compound_info['kegg_id']}")
|
||||
print(f" Name: {compound_info['name']}")
|
||||
print(f" Formula: {compound_info['formula']}")
|
||||
print(f" Exact Mass: {compound_info['exact_mass']}")
|
||||
print(f" Molecular Weight: {compound_info['mol_weight']}")
|
||||
|
||||
if compound_info['chebi_id']:
|
||||
print(f" ChEBI ID: {compound_info['chebi_id']}")
|
||||
|
||||
if compound_info['pathways']:
|
||||
print(f" Pathways: {len(compound_info['pathways'])} found")
|
||||
|
||||
return compound_info
|
||||
|
||||
except Exception as e:
|
||||
print(f"✗ Error: {e}")
|
||||
return None
|
||||
|
||||
|
||||
def get_chembl_id(kegg_id):
|
||||
"""Map KEGG ID to ChEMBL via UniChem."""
|
||||
print(f"\n{'='*70}")
|
||||
print("STEP 3: ChEMBL Mapping (via UniChem)")
|
||||
print(f"{'='*70}")
|
||||
|
||||
try:
|
||||
u = UniChem()
|
||||
|
||||
print(f"Mapping KEGG:{kegg_id} to ChEMBL...")
|
||||
|
||||
chembl_id = u.get_compound_id_from_kegg(kegg_id)
|
||||
|
||||
if chembl_id:
|
||||
print(f"✓ ChEMBL ID: {chembl_id}")
|
||||
return chembl_id
|
||||
else:
|
||||
print("✗ No ChEMBL mapping found")
|
||||
return None
|
||||
|
||||
except Exception as e:
|
||||
print(f"✗ Error: {e}")
|
||||
return None
|
||||
|
||||
|
||||
def get_chebi_info(chebi_id):
|
||||
"""Retrieve ChEBI compound information."""
|
||||
print(f"\n{'='*70}")
|
||||
print("STEP 4: ChEBI Details")
|
||||
print(f"{'='*70}")
|
||||
|
||||
if not chebi_id:
|
||||
print("⊘ No ChEBI ID available")
|
||||
return None
|
||||
|
||||
try:
|
||||
c = ChEBI()
|
||||
|
||||
print(f"Retrieving ChEBI entry for {chebi_id}...")
|
||||
|
||||
# Ensure proper format
|
||||
if not chebi_id.startswith("CHEBI:"):
|
||||
chebi_id = f"CHEBI:{chebi_id}"
|
||||
|
||||
entity = c.getCompleteEntity(chebi_id)
|
||||
|
||||
if entity:
|
||||
print(f"\n✓ ChEBI Information:")
|
||||
print(f" ID: {entity.chebiId}")
|
||||
print(f" Name: {entity.chebiAsciiName}")
|
||||
|
||||
if hasattr(entity, 'Formulae') and entity.Formulae:
|
||||
print(f" Formula: {entity.Formulae}")
|
||||
|
||||
if hasattr(entity, 'mass') and entity.mass:
|
||||
print(f" Mass: {entity.mass}")
|
||||
|
||||
if hasattr(entity, 'charge') and entity.charge:
|
||||
print(f" Charge: {entity.charge}")
|
||||
|
||||
return {
|
||||
'chebi_id': entity.chebiId,
|
||||
'name': entity.chebiAsciiName,
|
||||
'formula': entity.Formulae if hasattr(entity, 'Formulae') else None,
|
||||
'mass': entity.mass if hasattr(entity, 'mass') else None
|
||||
}
|
||||
else:
|
||||
print("✗ Failed to retrieve ChEBI entry")
|
||||
return None
|
||||
|
||||
except Exception as e:
|
||||
print(f"✗ Error: {e}")
|
||||
return None
|
||||
|
||||
|
||||
def get_chembl_info(chembl_id):
|
||||
"""Retrieve ChEMBL compound information."""
|
||||
print(f"\n{'='*70}")
|
||||
print("STEP 5: ChEMBL Details")
|
||||
print(f"{'='*70}")
|
||||
|
||||
if not chembl_id:
|
||||
print("⊘ No ChEMBL ID available")
|
||||
return None
|
||||
|
||||
try:
|
||||
c = ChEMBL()
|
||||
|
||||
print(f"Retrieving ChEMBL entry for {chembl_id}...")
|
||||
|
||||
compound = c.get_compound_by_chemblId(chembl_id)
|
||||
|
||||
if compound:
|
||||
print(f"\n✓ ChEMBL Information:")
|
||||
print(f" ID: {chembl_id}")
|
||||
|
||||
if 'pref_name' in compound and compound['pref_name']:
|
||||
print(f" Preferred Name: {compound['pref_name']}")
|
||||
|
||||
if 'molecule_properties' in compound:
|
||||
props = compound['molecule_properties']
|
||||
|
||||
if 'full_mwt' in props:
|
||||
print(f" Molecular Weight: {props['full_mwt']}")
|
||||
|
||||
if 'alogp' in props:
|
||||
print(f" LogP: {props['alogp']}")
|
||||
|
||||
if 'hba' in props:
|
||||
print(f" H-Bond Acceptors: {props['hba']}")
|
||||
|
||||
if 'hbd' in props:
|
||||
print(f" H-Bond Donors: {props['hbd']}")
|
||||
|
||||
if 'molecule_structures' in compound:
|
||||
structs = compound['molecule_structures']
|
||||
|
||||
if 'canonical_smiles' in structs:
|
||||
smiles = structs['canonical_smiles']
|
||||
print(f" SMILES: {smiles[:60]}{'...' if len(smiles) > 60 else ''}")
|
||||
|
||||
return compound
|
||||
else:
|
||||
print("✗ Failed to retrieve ChEMBL entry")
|
||||
return None
|
||||
|
||||
except Exception as e:
|
||||
print(f"✗ Error: {e}")
|
||||
return None
|
||||
|
||||
|
||||
def save_results(compound_name, kegg_info, chembl_id, output_file):
|
||||
"""Save results to file."""
|
||||
print(f"\n{'='*70}")
|
||||
print(f"Saving results to {output_file}")
|
||||
print(f"{'='*70}")
|
||||
|
||||
with open(output_file, 'w') as f:
|
||||
f.write("=" * 70 + "\n")
|
||||
f.write(f"Compound Cross-Reference Report: {compound_name}\n")
|
||||
f.write("=" * 70 + "\n\n")
|
||||
|
||||
# KEGG information
|
||||
if kegg_info:
|
||||
f.write("KEGG Compound\n")
|
||||
f.write("-" * 70 + "\n")
|
||||
f.write(f"ID: {kegg_info['kegg_id']}\n")
|
||||
f.write(f"Name: {kegg_info['name']}\n")
|
||||
f.write(f"Formula: {kegg_info['formula']}\n")
|
||||
f.write(f"Exact Mass: {kegg_info['exact_mass']}\n")
|
||||
f.write(f"Molecular Weight: {kegg_info['mol_weight']}\n")
|
||||
f.write(f"Pathways: {len(kegg_info['pathways'])} found\n")
|
||||
f.write("\n")
|
||||
|
||||
# Database IDs
|
||||
f.write("Cross-Database Identifiers\n")
|
||||
f.write("-" * 70 + "\n")
|
||||
if kegg_info:
|
||||
f.write(f"KEGG: {kegg_info['kegg_id']}\n")
|
||||
if kegg_info['chebi_id']:
|
||||
f.write(f"ChEBI: {kegg_info['chebi_id']}\n")
|
||||
if chembl_id:
|
||||
f.write(f"ChEMBL: {chembl_id}\n")
|
||||
f.write("\n")
|
||||
|
||||
print(f"✓ Results saved")
|
||||
|
||||
|
||||
def main():
|
||||
"""Main workflow."""
|
||||
parser = argparse.ArgumentParser(
|
||||
description="Search compound across multiple databases",
|
||||
formatter_class=argparse.RawDescriptionHelpFormatter,
|
||||
epilog="""
|
||||
Examples:
|
||||
python compound_cross_reference.py Geldanamycin
|
||||
python compound_cross_reference.py "Adenosine triphosphate"
|
||||
python compound_cross_reference.py Aspirin --output aspirin_info.txt
|
||||
"""
|
||||
)
|
||||
parser.add_argument("compound", help="Compound name to search")
|
||||
parser.add_argument("--output", default=None,
|
||||
help="Output file for results (optional)")
|
||||
|
||||
args = parser.parse_args()
|
||||
|
||||
print("=" * 70)
|
||||
print("BIOSERVICES: Compound Cross-Database Search")
|
||||
print("=" * 70)
|
||||
|
||||
# Step 1: Search KEGG
|
||||
kegg, kegg_id = search_kegg_compound(args.compound)
|
||||
if not kegg_id:
|
||||
print("\n✗ Failed to find compound. Exiting.")
|
||||
sys.exit(1)
|
||||
|
||||
# Step 2: Get KEGG details
|
||||
kegg_info = get_kegg_info(kegg, kegg_id)
|
||||
|
||||
# Step 3: Map to ChEMBL
|
||||
chembl_id = get_chembl_id(kegg_id)
|
||||
|
||||
# Step 4: Get ChEBI details
|
||||
chebi_info = None
|
||||
if kegg_info and kegg_info['chebi_id']:
|
||||
chebi_info = get_chebi_info(kegg_info['chebi_id'])
|
||||
|
||||
# Step 5: Get ChEMBL details
|
||||
chembl_info = None
|
||||
if chembl_id:
|
||||
chembl_info = get_chembl_info(chembl_id)
|
||||
|
||||
# Summary
|
||||
print(f"\n{'='*70}")
|
||||
print("SUMMARY")
|
||||
print(f"{'='*70}")
|
||||
print(f" Compound: {args.compound}")
|
||||
if kegg_info:
|
||||
print(f" KEGG ID: {kegg_info['kegg_id']}")
|
||||
if kegg_info['chebi_id']:
|
||||
print(f" ChEBI ID: {kegg_info['chebi_id']}")
|
||||
if chembl_id:
|
||||
print(f" ChEMBL ID: {chembl_id}")
|
||||
print(f"{'='*70}")
|
||||
|
||||
# Save to file if requested
|
||||
if args.output:
|
||||
save_results(args.compound, kegg_info, chembl_id, args.output)
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
main()
|
||||
309
scientific-packages/bioservices/scripts/pathway_analysis.py
Executable file
309
scientific-packages/bioservices/scripts/pathway_analysis.py
Executable file
@@ -0,0 +1,309 @@
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
KEGG Pathway Network Analysis
|
||||
|
||||
This script analyzes all pathways for an organism and extracts:
|
||||
- Pathway sizes (number of genes)
|
||||
- Protein-protein interactions
|
||||
- Interaction type distributions
|
||||
- Network data in various formats (CSV, SIF)
|
||||
|
||||
Usage:
|
||||
python pathway_analysis.py ORGANISM OUTPUT_DIR [--limit N]
|
||||
|
||||
Examples:
|
||||
python pathway_analysis.py hsa ./human_pathways
|
||||
python pathway_analysis.py mmu ./mouse_pathways --limit 50
|
||||
|
||||
Organism codes:
|
||||
hsa = Homo sapiens (human)
|
||||
mmu = Mus musculus (mouse)
|
||||
dme = Drosophila melanogaster
|
||||
sce = Saccharomyces cerevisiae (yeast)
|
||||
eco = Escherichia coli
|
||||
"""
|
||||
|
||||
import sys
|
||||
import os
|
||||
import argparse
|
||||
import csv
|
||||
from collections import Counter
|
||||
from bioservices import KEGG
|
||||
|
||||
|
||||
def get_all_pathways(kegg, organism):
|
||||
"""Get all pathway IDs for organism."""
|
||||
print(f"\nRetrieving pathways for {organism}...")
|
||||
|
||||
kegg.organism = organism
|
||||
pathway_ids = kegg.pathwayIds
|
||||
|
||||
print(f"✓ Found {len(pathway_ids)} pathways")
|
||||
|
||||
return pathway_ids
|
||||
|
||||
|
||||
def analyze_pathway(kegg, pathway_id):
|
||||
"""Analyze single pathway for size and interactions."""
|
||||
try:
|
||||
# Parse KGML pathway
|
||||
kgml = kegg.parse_kgml_pathway(pathway_id)
|
||||
|
||||
entries = kgml.get('entries', [])
|
||||
relations = kgml.get('relations', [])
|
||||
|
||||
# Count relation types
|
||||
relation_types = Counter()
|
||||
for rel in relations:
|
||||
rel_type = rel.get('name', 'unknown')
|
||||
relation_types[rel_type] += 1
|
||||
|
||||
# Get pathway name
|
||||
try:
|
||||
entry = kegg.get(pathway_id)
|
||||
pathway_name = "Unknown"
|
||||
for line in entry.split("\n"):
|
||||
if line.startswith("NAME"):
|
||||
pathway_name = line.replace("NAME", "").strip()
|
||||
break
|
||||
except:
|
||||
pathway_name = "Unknown"
|
||||
|
||||
result = {
|
||||
'pathway_id': pathway_id,
|
||||
'pathway_name': pathway_name,
|
||||
'num_entries': len(entries),
|
||||
'num_relations': len(relations),
|
||||
'relation_types': dict(relation_types),
|
||||
'entries': entries,
|
||||
'relations': relations
|
||||
}
|
||||
|
||||
return result
|
||||
|
||||
except Exception as e:
|
||||
print(f" ✗ Error analyzing {pathway_id}: {e}")
|
||||
return None
|
||||
|
||||
|
||||
def analyze_all_pathways(kegg, pathway_ids, limit=None):
|
||||
"""Analyze all pathways."""
|
||||
if limit:
|
||||
pathway_ids = pathway_ids[:limit]
|
||||
print(f"\n⚠ Limiting analysis to first {limit} pathways")
|
||||
|
||||
print(f"\nAnalyzing {len(pathway_ids)} pathways...")
|
||||
|
||||
results = []
|
||||
for i, pathway_id in enumerate(pathway_ids, 1):
|
||||
print(f" [{i}/{len(pathway_ids)}] {pathway_id}", end="\r")
|
||||
|
||||
result = analyze_pathway(kegg, pathway_id)
|
||||
if result:
|
||||
results.append(result)
|
||||
|
||||
print(f"\n✓ Successfully analyzed {len(results)}/{len(pathway_ids)} pathways")
|
||||
|
||||
return results
|
||||
|
||||
|
||||
def save_pathway_summary(results, output_file):
|
||||
"""Save pathway summary to CSV."""
|
||||
print(f"\nSaving pathway summary to {output_file}...")
|
||||
|
||||
with open(output_file, 'w', newline='') as f:
|
||||
writer = csv.writer(f)
|
||||
|
||||
# Header
|
||||
writer.writerow([
|
||||
'Pathway_ID',
|
||||
'Pathway_Name',
|
||||
'Num_Genes',
|
||||
'Num_Interactions',
|
||||
'Activation',
|
||||
'Inhibition',
|
||||
'Phosphorylation',
|
||||
'Binding',
|
||||
'Other'
|
||||
])
|
||||
|
||||
# Data
|
||||
for result in results:
|
||||
rel_types = result['relation_types']
|
||||
|
||||
writer.writerow([
|
||||
result['pathway_id'],
|
||||
result['pathway_name'],
|
||||
result['num_entries'],
|
||||
result['num_relations'],
|
||||
rel_types.get('activation', 0),
|
||||
rel_types.get('inhibition', 0),
|
||||
rel_types.get('phosphorylation', 0),
|
||||
rel_types.get('binding/association', 0),
|
||||
sum(v for k, v in rel_types.items()
|
||||
if k not in ['activation', 'inhibition', 'phosphorylation', 'binding/association'])
|
||||
])
|
||||
|
||||
print(f"✓ Summary saved")
|
||||
|
||||
|
||||
def save_interactions_sif(results, output_file):
|
||||
"""Save all interactions in SIF format."""
|
||||
print(f"\nSaving interactions to {output_file}...")
|
||||
|
||||
with open(output_file, 'w') as f:
|
||||
for result in results:
|
||||
pathway_id = result['pathway_id']
|
||||
|
||||
for rel in result['relations']:
|
||||
entry1 = rel.get('entry1', '')
|
||||
entry2 = rel.get('entry2', '')
|
||||
interaction_type = rel.get('name', 'interaction')
|
||||
|
||||
# Write SIF format: source\tinteraction\ttarget
|
||||
f.write(f"{entry1}\t{interaction_type}\t{entry2}\n")
|
||||
|
||||
print(f"✓ Interactions saved")
|
||||
|
||||
|
||||
def save_detailed_pathway_info(results, output_dir):
|
||||
"""Save detailed information for each pathway."""
|
||||
print(f"\nSaving detailed pathway files to {output_dir}/pathways/...")
|
||||
|
||||
pathway_dir = os.path.join(output_dir, "pathways")
|
||||
os.makedirs(pathway_dir, exist_ok=True)
|
||||
|
||||
for result in results:
|
||||
pathway_id = result['pathway_id'].replace(":", "_")
|
||||
filename = os.path.join(pathway_dir, f"{pathway_id}_interactions.csv")
|
||||
|
||||
with open(filename, 'w', newline='') as f:
|
||||
writer = csv.writer(f)
|
||||
writer.writerow(['Source', 'Target', 'Interaction_Type', 'Link_Type'])
|
||||
|
||||
for rel in result['relations']:
|
||||
writer.writerow([
|
||||
rel.get('entry1', ''),
|
||||
rel.get('entry2', ''),
|
||||
rel.get('name', 'unknown'),
|
||||
rel.get('link', 'unknown')
|
||||
])
|
||||
|
||||
print(f"✓ Detailed files saved for {len(results)} pathways")
|
||||
|
||||
|
||||
def print_statistics(results):
|
||||
"""Print analysis statistics."""
|
||||
print(f"\n{'='*70}")
|
||||
print("PATHWAY ANALYSIS STATISTICS")
|
||||
print(f"{'='*70}")
|
||||
|
||||
# Total stats
|
||||
total_pathways = len(results)
|
||||
total_interactions = sum(r['num_relations'] for r in results)
|
||||
total_genes = sum(r['num_entries'] for r in results)
|
||||
|
||||
print(f"\nOverall:")
|
||||
print(f" Total pathways: {total_pathways}")
|
||||
print(f" Total genes/proteins: {total_genes}")
|
||||
print(f" Total interactions: {total_interactions}")
|
||||
|
||||
# Largest pathways
|
||||
print(f"\nLargest pathways (by gene count):")
|
||||
sorted_by_size = sorted(results, key=lambda x: x['num_entries'], reverse=True)
|
||||
for i, result in enumerate(sorted_by_size[:10], 1):
|
||||
print(f" {i}. {result['pathway_id']}: {result['num_entries']} genes")
|
||||
print(f" {result['pathway_name']}")
|
||||
|
||||
# Most connected pathways
|
||||
print(f"\nMost connected pathways (by interactions):")
|
||||
sorted_by_connections = sorted(results, key=lambda x: x['num_relations'], reverse=True)
|
||||
for i, result in enumerate(sorted_by_connections[:10], 1):
|
||||
print(f" {i}. {result['pathway_id']}: {result['num_relations']} interactions")
|
||||
print(f" {result['pathway_name']}")
|
||||
|
||||
# Interaction type distribution
|
||||
print(f"\nInteraction type distribution:")
|
||||
all_types = Counter()
|
||||
for result in results:
|
||||
for rel_type, count in result['relation_types'].items():
|
||||
all_types[rel_type] += count
|
||||
|
||||
for rel_type, count in all_types.most_common():
|
||||
percentage = (count / total_interactions) * 100 if total_interactions > 0 else 0
|
||||
print(f" {rel_type}: {count} ({percentage:.1f}%)")
|
||||
|
||||
|
||||
def main():
|
||||
"""Main analysis workflow."""
|
||||
parser = argparse.ArgumentParser(
|
||||
description="Analyze KEGG pathways for an organism",
|
||||
formatter_class=argparse.RawDescriptionHelpFormatter,
|
||||
epilog="""
|
||||
Examples:
|
||||
python pathway_analysis.py hsa ./human_pathways
|
||||
python pathway_analysis.py mmu ./mouse_pathways --limit 50
|
||||
|
||||
Organism codes:
|
||||
hsa = Homo sapiens (human)
|
||||
mmu = Mus musculus (mouse)
|
||||
dme = Drosophila melanogaster
|
||||
sce = Saccharomyces cerevisiae (yeast)
|
||||
eco = Escherichia coli
|
||||
"""
|
||||
)
|
||||
parser.add_argument("organism", help="KEGG organism code (e.g., hsa, mmu)")
|
||||
parser.add_argument("output_dir", help="Output directory for results")
|
||||
parser.add_argument("--limit", type=int, default=None,
|
||||
help="Limit analysis to first N pathways")
|
||||
|
||||
args = parser.parse_args()
|
||||
|
||||
print("=" * 70)
|
||||
print("BIOSERVICES: KEGG Pathway Network Analysis")
|
||||
print("=" * 70)
|
||||
|
||||
# Create output directory
|
||||
os.makedirs(args.output_dir, exist_ok=True)
|
||||
|
||||
# Initialize KEGG
|
||||
kegg = KEGG()
|
||||
|
||||
# Get all pathways
|
||||
pathway_ids = get_all_pathways(kegg, args.organism)
|
||||
|
||||
if not pathway_ids:
|
||||
print(f"\n✗ No pathways found for {args.organism}")
|
||||
sys.exit(1)
|
||||
|
||||
# Analyze pathways
|
||||
results = analyze_all_pathways(kegg, pathway_ids, args.limit)
|
||||
|
||||
if not results:
|
||||
print("\n✗ No pathways successfully analyzed")
|
||||
sys.exit(1)
|
||||
|
||||
# Print statistics
|
||||
print_statistics(results)
|
||||
|
||||
# Save results
|
||||
summary_file = os.path.join(args.output_dir, "pathway_summary.csv")
|
||||
save_pathway_summary(results, summary_file)
|
||||
|
||||
sif_file = os.path.join(args.output_dir, "all_interactions.sif")
|
||||
save_interactions_sif(results, sif_file)
|
||||
|
||||
save_detailed_pathway_info(results, args.output_dir)
|
||||
|
||||
# Final summary
|
||||
print(f"\n{'='*70}")
|
||||
print("OUTPUT FILES")
|
||||
print(f"{'='*70}")
|
||||
print(f" Summary: {summary_file}")
|
||||
print(f" Interactions: {sif_file}")
|
||||
print(f" Detailed: {args.output_dir}/pathways/")
|
||||
print(f"{'='*70}")
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
main()
|
||||
408
scientific-packages/bioservices/scripts/protein_analysis_workflow.py
Executable file
408
scientific-packages/bioservices/scripts/protein_analysis_workflow.py
Executable file
@@ -0,0 +1,408 @@
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
Complete Protein Analysis Workflow
|
||||
|
||||
This script performs a comprehensive protein analysis pipeline:
|
||||
1. UniProt search and identifier retrieval
|
||||
2. FASTA sequence retrieval
|
||||
3. BLAST similarity search
|
||||
4. KEGG pathway discovery
|
||||
5. PSICQUIC interaction mapping
|
||||
6. GO annotation retrieval
|
||||
|
||||
Usage:
|
||||
python protein_analysis_workflow.py PROTEIN_NAME EMAIL [--skip-blast]
|
||||
|
||||
Examples:
|
||||
python protein_analysis_workflow.py ZAP70_HUMAN user@example.com
|
||||
python protein_analysis_workflow.py P43403 user@example.com --skip-blast
|
||||
|
||||
Note: BLAST searches can take several minutes. Use --skip-blast to skip this step.
|
||||
"""
|
||||
|
||||
import sys
|
||||
import time
|
||||
import argparse
|
||||
from bioservices import UniProt, KEGG, NCBIblast, PSICQUIC, QuickGO
|
||||
|
||||
|
||||
def search_protein(query):
|
||||
"""Search UniProt for protein and retrieve basic information."""
|
||||
print(f"\n{'='*70}")
|
||||
print("STEP 1: UniProt Search")
|
||||
print(f"{'='*70}")
|
||||
|
||||
u = UniProt(verbose=False)
|
||||
|
||||
print(f"Searching for: {query}")
|
||||
|
||||
# Try direct retrieval first (if query looks like accession)
|
||||
if len(query) == 6 and query[0] in "OPQ":
|
||||
try:
|
||||
entry = u.retrieve(query, frmt="tab")
|
||||
if entry:
|
||||
uniprot_id = query
|
||||
print(f"✓ Found UniProt entry: {uniprot_id}")
|
||||
return u, uniprot_id
|
||||
except:
|
||||
pass
|
||||
|
||||
# Otherwise search
|
||||
results = u.search(query, frmt="tab", columns="id,genes,organism,length,protein names", limit=5)
|
||||
|
||||
if not results:
|
||||
print("✗ No results found")
|
||||
return u, None
|
||||
|
||||
lines = results.strip().split("\n")
|
||||
if len(lines) < 2:
|
||||
print("✗ No entries found")
|
||||
return u, None
|
||||
|
||||
# Display results
|
||||
print(f"\n✓ Found {len(lines)-1} result(s):")
|
||||
for i, line in enumerate(lines[1:], 1):
|
||||
fields = line.split("\t")
|
||||
print(f" {i}. {fields[0]} - {fields[1]} ({fields[2]})")
|
||||
|
||||
# Use first result
|
||||
first_entry = lines[1].split("\t")
|
||||
uniprot_id = first_entry[0]
|
||||
gene_names = first_entry[1] if len(first_entry) > 1 else "N/A"
|
||||
organism = first_entry[2] if len(first_entry) > 2 else "N/A"
|
||||
length = first_entry[3] if len(first_entry) > 3 else "N/A"
|
||||
protein_name = first_entry[4] if len(first_entry) > 4 else "N/A"
|
||||
|
||||
print(f"\nUsing first result:")
|
||||
print(f" UniProt ID: {uniprot_id}")
|
||||
print(f" Gene names: {gene_names}")
|
||||
print(f" Organism: {organism}")
|
||||
print(f" Length: {length} aa")
|
||||
print(f" Protein: {protein_name}")
|
||||
|
||||
return u, uniprot_id
|
||||
|
||||
|
||||
def retrieve_sequence(uniprot, uniprot_id):
|
||||
"""Retrieve FASTA sequence for protein."""
|
||||
print(f"\n{'='*70}")
|
||||
print("STEP 2: FASTA Sequence Retrieval")
|
||||
print(f"{'='*70}")
|
||||
|
||||
try:
|
||||
sequence = uniprot.retrieve(uniprot_id, frmt="fasta")
|
||||
|
||||
if sequence:
|
||||
# Extract sequence only (remove header)
|
||||
lines = sequence.strip().split("\n")
|
||||
header = lines[0]
|
||||
seq_only = "".join(lines[1:])
|
||||
|
||||
print(f"✓ Retrieved sequence:")
|
||||
print(f" Header: {header}")
|
||||
print(f" Length: {len(seq_only)} residues")
|
||||
print(f" First 60 residues: {seq_only[:60]}...")
|
||||
|
||||
return seq_only
|
||||
else:
|
||||
print("✗ Failed to retrieve sequence")
|
||||
return None
|
||||
|
||||
except Exception as e:
|
||||
print(f"✗ Error: {e}")
|
||||
return None
|
||||
|
||||
|
||||
def run_blast(sequence, email, skip=False):
|
||||
"""Run BLAST similarity search."""
|
||||
print(f"\n{'='*70}")
|
||||
print("STEP 3: BLAST Similarity Search")
|
||||
print(f"{'='*70}")
|
||||
|
||||
if skip:
|
||||
print("⊘ Skipped (--skip-blast flag)")
|
||||
return None
|
||||
|
||||
if not email or "@" not in email:
|
||||
print("⊘ Skipped (valid email required for BLAST)")
|
||||
return None
|
||||
|
||||
try:
|
||||
print(f"Submitting BLASTP job...")
|
||||
print(f" Database: uniprotkb")
|
||||
print(f" Sequence length: {len(sequence)} aa")
|
||||
|
||||
s = NCBIblast(verbose=False)
|
||||
|
||||
jobid = s.run(
|
||||
program="blastp",
|
||||
sequence=sequence,
|
||||
stype="protein",
|
||||
database="uniprotkb",
|
||||
email=email
|
||||
)
|
||||
|
||||
print(f"✓ Job submitted: {jobid}")
|
||||
print(f" Waiting for completion...")
|
||||
|
||||
# Poll for completion
|
||||
max_wait = 300 # 5 minutes
|
||||
start_time = time.time()
|
||||
|
||||
while time.time() - start_time < max_wait:
|
||||
status = s.getStatus(jobid)
|
||||
elapsed = int(time.time() - start_time)
|
||||
print(f" Status: {status} (elapsed: {elapsed}s)", end="\r")
|
||||
|
||||
if status == "FINISHED":
|
||||
print(f"\n✓ BLAST completed in {elapsed}s")
|
||||
|
||||
# Retrieve results
|
||||
results = s.getResult(jobid, "out")
|
||||
|
||||
# Parse and display summary
|
||||
lines = results.split("\n")
|
||||
print(f"\n Results preview:")
|
||||
for line in lines[:20]:
|
||||
if line.strip():
|
||||
print(f" {line}")
|
||||
|
||||
return results
|
||||
|
||||
elif status == "ERROR":
|
||||
print(f"\n✗ BLAST job failed")
|
||||
return None
|
||||
|
||||
time.sleep(5)
|
||||
|
||||
print(f"\n✗ Timeout after {max_wait}s")
|
||||
return None
|
||||
|
||||
except Exception as e:
|
||||
print(f"✗ Error: {e}")
|
||||
return None
|
||||
|
||||
|
||||
def discover_pathways(uniprot, kegg, uniprot_id):
|
||||
"""Discover KEGG pathways for protein."""
|
||||
print(f"\n{'='*70}")
|
||||
print("STEP 4: KEGG Pathway Discovery")
|
||||
print(f"{'='*70}")
|
||||
|
||||
try:
|
||||
# Map UniProt → KEGG
|
||||
print(f"Mapping {uniprot_id} to KEGG...")
|
||||
kegg_mapping = uniprot.mapping(fr="UniProtKB_AC-ID", to="KEGG", query=uniprot_id)
|
||||
|
||||
if not kegg_mapping or uniprot_id not in kegg_mapping:
|
||||
print("✗ No KEGG mapping found")
|
||||
return []
|
||||
|
||||
kegg_ids = kegg_mapping[uniprot_id]
|
||||
print(f"✓ KEGG ID(s): {kegg_ids}")
|
||||
|
||||
# Get pathways for first KEGG ID
|
||||
kegg_id = kegg_ids[0]
|
||||
organism, gene_id = kegg_id.split(":")
|
||||
|
||||
print(f"\nSearching pathways for {kegg_id}...")
|
||||
pathways = kegg.get_pathway_by_gene(gene_id, organism)
|
||||
|
||||
if not pathways:
|
||||
print("✗ No pathways found")
|
||||
return []
|
||||
|
||||
print(f"✓ Found {len(pathways)} pathway(s):\n")
|
||||
|
||||
# Get pathway names
|
||||
pathway_info = []
|
||||
for pathway_id in pathways:
|
||||
try:
|
||||
entry = kegg.get(pathway_id)
|
||||
|
||||
# Extract pathway name
|
||||
pathway_name = "Unknown"
|
||||
for line in entry.split("\n"):
|
||||
if line.startswith("NAME"):
|
||||
pathway_name = line.replace("NAME", "").strip()
|
||||
break
|
||||
|
||||
pathway_info.append((pathway_id, pathway_name))
|
||||
print(f" • {pathway_id}: {pathway_name}")
|
||||
|
||||
except Exception as e:
|
||||
print(f" • {pathway_id}: [Error retrieving name]")
|
||||
|
||||
return pathway_info
|
||||
|
||||
except Exception as e:
|
||||
print(f"✗ Error: {e}")
|
||||
return []
|
||||
|
||||
|
||||
def find_interactions(protein_query):
|
||||
"""Find protein-protein interactions via PSICQUIC."""
|
||||
print(f"\n{'='*70}")
|
||||
print("STEP 5: Protein-Protein Interactions")
|
||||
print(f"{'='*70}")
|
||||
|
||||
try:
|
||||
p = PSICQUIC()
|
||||
|
||||
# Try querying MINT database
|
||||
query = f"{protein_query} AND species:9606"
|
||||
print(f"Querying MINT database...")
|
||||
print(f" Query: {query}")
|
||||
|
||||
results = p.query("mint", query)
|
||||
|
||||
if not results:
|
||||
print("✗ No interactions found in MINT")
|
||||
return []
|
||||
|
||||
# Parse PSI-MI TAB format
|
||||
lines = results.strip().split("\n")
|
||||
print(f"✓ Found {len(lines)} interaction(s):\n")
|
||||
|
||||
# Display first 10 interactions
|
||||
interactions = []
|
||||
for i, line in enumerate(lines[:10], 1):
|
||||
fields = line.split("\t")
|
||||
if len(fields) >= 12:
|
||||
protein_a = fields[4].split(":")[1] if ":" in fields[4] else fields[4]
|
||||
protein_b = fields[5].split(":")[1] if ":" in fields[5] else fields[5]
|
||||
interaction_type = fields[11]
|
||||
|
||||
interactions.append((protein_a, protein_b, interaction_type))
|
||||
print(f" {i}. {protein_a} ↔ {protein_b}")
|
||||
|
||||
if len(lines) > 10:
|
||||
print(f" ... and {len(lines)-10} more")
|
||||
|
||||
return interactions
|
||||
|
||||
except Exception as e:
|
||||
print(f"✗ Error: {e}")
|
||||
return []
|
||||
|
||||
|
||||
def get_go_annotations(uniprot_id):
|
||||
"""Retrieve GO annotations."""
|
||||
print(f"\n{'='*70}")
|
||||
print("STEP 6: Gene Ontology Annotations")
|
||||
print(f"{'='*70}")
|
||||
|
||||
try:
|
||||
g = QuickGO()
|
||||
|
||||
print(f"Retrieving GO annotations for {uniprot_id}...")
|
||||
annotations = g.Annotation(protein=uniprot_id, format="tsv")
|
||||
|
||||
if not annotations:
|
||||
print("✗ No GO annotations found")
|
||||
return []
|
||||
|
||||
lines = annotations.strip().split("\n")
|
||||
print(f"✓ Found {len(lines)-1} annotation(s)\n")
|
||||
|
||||
# Group by aspect
|
||||
aspects = {"P": [], "F": [], "C": []}
|
||||
for line in lines[1:]:
|
||||
fields = line.split("\t")
|
||||
if len(fields) >= 9:
|
||||
go_id = fields[6]
|
||||
go_term = fields[7]
|
||||
go_aspect = fields[8]
|
||||
|
||||
if go_aspect in aspects:
|
||||
aspects[go_aspect].append((go_id, go_term))
|
||||
|
||||
# Display summary
|
||||
print(f" Biological Process (P): {len(aspects['P'])} terms")
|
||||
for go_id, go_term in aspects['P'][:5]:
|
||||
print(f" • {go_id}: {go_term}")
|
||||
if len(aspects['P']) > 5:
|
||||
print(f" ... and {len(aspects['P'])-5} more")
|
||||
|
||||
print(f"\n Molecular Function (F): {len(aspects['F'])} terms")
|
||||
for go_id, go_term in aspects['F'][:5]:
|
||||
print(f" • {go_id}: {go_term}")
|
||||
if len(aspects['F']) > 5:
|
||||
print(f" ... and {len(aspects['F'])-5} more")
|
||||
|
||||
print(f"\n Cellular Component (C): {len(aspects['C'])} terms")
|
||||
for go_id, go_term in aspects['C'][:5]:
|
||||
print(f" • {go_id}: {go_term}")
|
||||
if len(aspects['C']) > 5:
|
||||
print(f" ... and {len(aspects['C'])-5} more")
|
||||
|
||||
return aspects
|
||||
|
||||
except Exception as e:
|
||||
print(f"✗ Error: {e}")
|
||||
return {}
|
||||
|
||||
|
||||
def main():
|
||||
"""Main workflow."""
|
||||
parser = argparse.ArgumentParser(
|
||||
description="Complete protein analysis workflow using BioServices",
|
||||
formatter_class=argparse.RawDescriptionHelpFormatter,
|
||||
epilog="""
|
||||
Examples:
|
||||
python protein_analysis_workflow.py ZAP70_HUMAN user@example.com
|
||||
python protein_analysis_workflow.py P43403 user@example.com --skip-blast
|
||||
"""
|
||||
)
|
||||
parser.add_argument("protein", help="Protein name or UniProt ID")
|
||||
parser.add_argument("email", help="Email address (required for BLAST)")
|
||||
parser.add_argument("--skip-blast", action="store_true",
|
||||
help="Skip BLAST search (faster)")
|
||||
|
||||
args = parser.parse_args()
|
||||
|
||||
print("=" * 70)
|
||||
print("BIOSERVICES: Complete Protein Analysis Workflow")
|
||||
print("=" * 70)
|
||||
|
||||
# Step 1: Search protein
|
||||
uniprot, uniprot_id = search_protein(args.protein)
|
||||
if not uniprot_id:
|
||||
print("\n✗ Failed to find protein. Exiting.")
|
||||
sys.exit(1)
|
||||
|
||||
# Step 2: Retrieve sequence
|
||||
sequence = retrieve_sequence(uniprot, uniprot_id)
|
||||
if not sequence:
|
||||
print("\n⚠ Warning: Could not retrieve sequence")
|
||||
|
||||
# Step 3: BLAST search
|
||||
if sequence:
|
||||
blast_results = run_blast(sequence, args.email, args.skip_blast)
|
||||
|
||||
# Step 4: Pathway discovery
|
||||
kegg = KEGG()
|
||||
pathways = discover_pathways(uniprot, kegg, uniprot_id)
|
||||
|
||||
# Step 5: Interaction mapping
|
||||
interactions = find_interactions(args.protein)
|
||||
|
||||
# Step 6: GO annotations
|
||||
go_terms = get_go_annotations(uniprot_id)
|
||||
|
||||
# Summary
|
||||
print(f"\n{'='*70}")
|
||||
print("WORKFLOW SUMMARY")
|
||||
print(f"{'='*70}")
|
||||
print(f" Protein: {args.protein}")
|
||||
print(f" UniProt ID: {uniprot_id}")
|
||||
print(f" Sequence: {'✓' if sequence else '✗'}")
|
||||
print(f" BLAST: {'✓' if not args.skip_blast and sequence else '⊘'}")
|
||||
print(f" Pathways: {len(pathways)} found")
|
||||
print(f" Interactions: {len(interactions)} found")
|
||||
print(f" GO annotations: {sum(len(v) for v in go_terms.values())} found")
|
||||
print(f"{'='*70}")
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
main()
|
||||
Reference in New Issue
Block a user