From dc2812842e9a3e981cfb18ecb892eb6ddf990bb7 Mon Sep 17 00:00:00 2001
From: lingyuzeng <pylyzeng@gmail.com>
Date: Thu, 19 Mar 2026 10:31:38 +0800
Subject: [PATCH] feat(validation): add CLI entry point script

---
 scripts/validate_macrolactone_db.py | 89 +++++++++++++++++++++++++++++
 1 file changed, 89 insertions(+)
 create mode 100755 scripts/validate_macrolactone_db.py

diff --git a/scripts/validate_macrolactone_db.py b/scripts/validate_macrolactone_db.py
new file mode 100755
index 0000000..bbe7228
--- /dev/null
+++ b/scripts/validate_macrolactone_db.py
@@ -0,0 +1,89 @@
+#!/usr/bin/env python3
+"""
+Validate MacrolactoneDB 12-20 membered rings.
+
+Usage:
+    pixi run python scripts/validate_macrolactone_db.py \
+        --input data/MacrolactoneDB/ring12_20/temp.csv \
+        --output validation_output \
+        --sample-ratio 0.1
+"""
+
+import argparse
+import sys
+from pathlib import Path
+
+# Add src to path
+sys.path.insert(0, str(Path(__file__).parent.parent / "src"))
+
+from macro_lactone_toolkit.validation.validator import MacrolactoneValidator
+
+
+def main():
+    parser = argparse.ArgumentParser(
+        description="Validate MacrolactoneDB 12-20 membered rings"
+    )
+    parser.add_argument(
+        "--input",
+        type=str,
+        default="data/MacrolactoneDB/ring12_20/temp.csv",
+        help="Input CSV file path",
+    )
+    parser.add_argument(
+        "--output",
+        type=str,
+        default="validation_output",
+        help="Output directory",
+    )
+    parser.add_argument(
+        "--sample-ratio",
+        type=float,
+        default=0.1,
+        help="Sampling ratio (0.0-1.0)",
+    )
+    parser.add_argument(
+        "--smiles-col",
+        type=str,
+        default="smiles",
+        help="SMILES column name",
+    )
+    parser.add_argument(
+        "--id-col",
+        type=str,
+        default="IDs",
+        help="ID column name",
+    )
+
+    args = parser.parse_args()
+
+    print("=" * 60)
+    print("MacrolactoneDB Validation")
+    print("=" * 60)
+    print(f"Input: {args.input}")
+    print(f"Output: {args.output}")
+    print(f"Sample ratio: {args.sample_ratio}")
+    print("=" * 60)
+
+    validator = MacrolactoneValidator(
+        output_dir=args.output,
+        sample_ratio=args.sample_ratio,
+        smiles_col=args.smiles_col,
+        id_col=args.id_col,
+    )
+
+    results = validator.run(args.input)
+
+    print("\n" + "=" * 60)
+    print("Validation Complete")
+    print("=" * 60)
+    print(f"Total processed: {results['total']}")
+    print(f"Success: {results['success']}")
+    print(f"Failed: {results['failed']}")
+    print(f"Skipped: {results['skipped']}")
+    print("=" * 60)
+
+    return 0
+
+
+if __name__ == "__main__":
+    sys.exit(main())