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