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""" |
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Run sequence validation on the generated antibody designs. |
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""" |
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from modules.validate_sequences import validate_binder_set |
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import json |
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from datetime import datetime |
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def analyze_validation_results(results): |
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"""Analyze and print validation results summary.""" |
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binders = results["validated_binders"] |
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print("\nValidation Summary") |
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print("-" * 50) |
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disorder_scores = [b["validation"]["disorder"] for b in binders] |
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print(f"\nDisorder Analysis:") |
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print(f"Average disorder: {sum(disorder_scores)/len(disorder_scores):.3f}") |
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print(f"Range: {min(disorder_scores):.3f} - {max(disorder_scores):.3f}") |
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signal_count = sum(1 for b in binders if b["validation"]["signal_peptide"]["has_signal"]) |
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print(f"\nSignal Peptide Detection:") |
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print(f"Sequences with potential signal peptides: {signal_count}/{len(binders)}") |
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cys_counts = [b["validation"]["cysteines"]["count"] for b in binders] |
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paired_cys = sum(1 for b in binders if b["validation"]["cysteines"]["paired"]) |
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print(f"\nCysteine Analysis:") |
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print(f"Sequences with paired cysteines: {paired_cys}/{len(binders)}") |
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print(f"Cysteine count range: {min(cys_counts)} - {max(cys_counts)}") |
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glyco_sites = [len(b["validation"]["glycosylation"]) for b in binders] |
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print(f"\nGlycosylation Sites:") |
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print(f"Total potential sites: {sum(glyco_sites)}") |
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print(f"Average sites per sequence: {sum(glyco_sites)/len(glyco_sites):.1f}") |
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pIs = [b["validation"]["properties"]["pI"] for b in binders] |
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gravys = [b["validation"]["properties"]["GRAVY"] for b in binders] |
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print(f"\nPhysicochemical Properties:") |
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print(f"pI range: {min(pIs):.1f} - {max(pIs):.1f}") |
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print(f"GRAVY range: {min(gravys):.3f} - {max(gravys):.3f}") |
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print(f"\nSequence Similarity:") |
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if results["similar_groups"]: |
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print(f"Found {len(results['similar_groups'])} groups of similar sequences") |
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for i, group in enumerate(results['similar_groups'], 1): |
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print(f"Group {i}: sequences {', '.join(str(idx) for idx in group)}") |
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else: |
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print("No highly similar sequences found") |
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if __name__ == "__main__": |
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input_file = "output/codette_antibody_designs_20250912_150658.json" |
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output_file = f"output/validation_results_{datetime.now().strftime('%Y%m%d_%H%M%S')}.json" |
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print(f"Running validation on {input_file}...") |
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results = validate_binder_set(input_file, output_file) |
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print(f"\nValidation complete. Results saved to {output_file}") |
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analyze_validation_results(results) |
