Upload refine.py

scripts/refine.py

@@ -180,20 +180,19 @@ def process_results(target_pdb_id, result_pdb, global_rmsd, core_rmsd):
         status = "Possible Fold Drift - Review Required"
         status_emoji = "❌"
     
-    report = f"""
-### 🔬 Structural Validation Report
+    report = f"""🔬 Structural Validation Report
 
-**Target:** {target_pdb_id.upper()}
+Target: {target_pdb_id.upper()}
 
-**RMSD Metrics:**
-- **Global RMSD:** {global_rmsd:.2f} Å (all residues)
-- **High-Confidence Core RMSD (pLDDT > 80):** {core_rmsd:.2f} Å
+RMSD Metrics:
+  • Global RMSD: {global_rmsd:.2f} Å (all residues)
+  • High-Confidence Core RMSD (pLDDT > 80): {core_rmsd:.2f} Å
 
-**Design Status:** {status_emoji} {status}
+Design Status: {status_emoji} {status}
 
-**Interpretation:**
-- Core RMSD < 1.0 Å: Excellent scaffold preservation
-- Core RMSD 1.0-2.0 Å: Good structural match
-- Core RMSD > 2.0 Å: Possible fold drift, review structure
+Interpretation:
+  • Core RMSD < 1.0 Å: Excellent scaffold preservation
+  • Core RMSD 1.0-2.0 Å: Good structural match
+  • Core RMSD > 2.0 Å: Possible fold drift, review structure
 """
     return report