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