@synsci/cli-darwin-x64-baseline 1.1.76 → 1.1.78

package/bin/skills/bioservices/scripts/batch_id_converter.py

@@ -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()