"""Database connection and migration runner for NegBioDB.""" import glob import os import sqlite3 from contextlib import contextmanager from pathlib import Path _PROJECT_ROOT = Path(__file__).resolve().parent.parent.parent DEFAULT_DB_PATH = _PROJECT_ROOT / "data" / "negbiodb.db" DEFAULT_MIGRATIONS_DIR = _PROJECT_ROOT / "migrations" def get_connection(db_path: str | Path) -> sqlite3.Connection: """Open a SQLite connection with NegBioDB-standard PRAGMAs. Sets WAL journal mode and enables foreign key enforcement. The caller is responsible for closing the connection. """ conn = sqlite3.connect(str(db_path)) conn.execute("PRAGMA journal_mode = WAL") conn.execute("PRAGMA foreign_keys = ON") return conn @contextmanager def connect(db_path: str | Path): """Context manager for NegBioDB database connections. Usage: with connect("data/negbiodb.db") as conn: conn.execute("SELECT ...") """ conn = get_connection(db_path) try: yield conn finally: conn.close() def get_applied_versions(conn: sqlite3.Connection) -> set[str]: """Return the set of migration versions already applied.""" try: rows = conn.execute("SELECT version FROM schema_migrations").fetchall() return {row[0] for row in rows} except sqlite3.OperationalError: return set() def run_migrations(db_path: str | Path, migrations_dir: str | Path | None = None) -> list[str]: """Apply pending SQL migrations to the database. Migrations are .sql files in migrations_dir, sorted by filename prefix. Version is extracted from filename: "001_initial_schema.sql" -> "001". Already-applied versions (in schema_migrations) are skipped. Returns: List of version strings applied in this run. """ if migrations_dir is None: migrations_dir = DEFAULT_MIGRATIONS_DIR db_path = Path(db_path) migrations_dir = Path(migrations_dir) db_path.parent.mkdir(parents=True, exist_ok=True) conn = get_connection(db_path) try: applied = get_applied_versions(conn) migration_files = sorted(glob.glob(str(migrations_dir / "*.sql"))) newly_applied = [] for mf in migration_files: version = os.path.basename(mf).split("_")[0] if version not in applied: with open(mf) as f: sql = f.read() conn.executescript(sql) newly_applied.append(version) return newly_applied finally: conn.close() def refresh_all_pairs(conn: sqlite3.Connection) -> int: """Refresh compound_target_pairs aggregation across ALL sources. Deletes all existing pairs and re-aggregates from negative_results, merging cross-source data with best confidence tier and result type selection. After inserting pairs, computes compound_degree and target_degree using temp-table joins for performance. Note: median_pchembl uses AVG (SQLite lacks MEDIAN). This is acceptable since the column is informational, not used for thresholding. """ conn.execute("DELETE FROM compound_target_pairs") conn.execute( """INSERT INTO compound_target_pairs (compound_id, target_id, num_assays, num_sources, best_confidence, best_result_type, earliest_year, median_pchembl, min_activity_value, max_activity_value) SELECT compound_id, target_id, COUNT(DISTINCT COALESCE(assay_id, -1)), COUNT(DISTINCT source_db), CASE MIN(CASE confidence_tier WHEN 'gold' THEN 1 WHEN 'silver' THEN 2 WHEN 'bronze' THEN 3 WHEN 'copper' THEN 4 END) WHEN 1 THEN 'gold' WHEN 2 THEN 'silver' WHEN 3 THEN 'bronze' WHEN 4 THEN 'copper' END, CASE WHEN SUM(CASE WHEN result_type = 'hard_negative' THEN 1 ELSE 0 END) > 0 THEN 'hard_negative' WHEN SUM(CASE WHEN result_type = 'conditional_negative' THEN 1 ELSE 0 END) > 0 THEN 'conditional_negative' WHEN SUM(CASE WHEN result_type = 'methodological_negative' THEN 1 ELSE 0 END) > 0 THEN 'methodological_negative' WHEN SUM(CASE WHEN result_type = 'dose_time_negative' THEN 1 ELSE 0 END) > 0 THEN 'dose_time_negative' ELSE 'hypothesis_negative' END, MIN(publication_year), AVG(pchembl_value), MIN(activity_value), MAX(activity_value) FROM negative_results GROUP BY compound_id, target_id""" ) # Compute compound_degree (number of distinct targets per compound) conn.execute("DROP TABLE IF EXISTS _cdeg") conn.execute( """CREATE TEMP TABLE _cdeg ( compound_id INTEGER PRIMARY KEY, deg INTEGER)""" ) conn.execute( """INSERT INTO _cdeg SELECT compound_id, COUNT(DISTINCT target_id) FROM compound_target_pairs GROUP BY compound_id""" ) conn.execute( """UPDATE compound_target_pairs SET compound_degree = ( SELECT deg FROM _cdeg d WHERE d.compound_id = compound_target_pairs.compound_id )""" ) conn.execute("DROP TABLE _cdeg") # Compute target_degree (number of distinct compounds per target) conn.execute("DROP TABLE IF EXISTS _tdeg") conn.execute( """CREATE TEMP TABLE _tdeg ( target_id INTEGER PRIMARY KEY, deg INTEGER)""" ) conn.execute( """INSERT INTO _tdeg SELECT target_id, COUNT(DISTINCT compound_id) FROM compound_target_pairs GROUP BY target_id""" ) conn.execute( """UPDATE compound_target_pairs SET target_degree = ( SELECT deg FROM _tdeg d WHERE d.target_id = compound_target_pairs.target_id )""" ) conn.execute("DROP TABLE _tdeg") count = conn.execute("SELECT COUNT(*) FROM compound_target_pairs").fetchone()[0] return count def create_database(db_path: str | Path | None = None, migrations_dir: str | Path | None = None) -> Path: """Create a new NegBioDB database by running all migrations. Convenience wrapper around run_migrations with sensible defaults. """ if db_path is None: db_path = DEFAULT_DB_PATH db_path = Path(db_path) applied = run_migrations(db_path, migrations_dir) if applied: print(f"Applied {len(applied)} migration(s): {', '.join(applied)}") else: print("Database is up to date (no pending migrations).") return db_path