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app/.source-revision

@@ -1 +1 @@
-040dc8e00c018f73de5587713d69ec175386cc85
+e00621c60857e6ce90e24f686d9cac9fd5287ab8

app/services/rdkit_interactions.py

@@ -433,20 +433,14 @@ def calculate_interactions(protein_pdb: str, ligand_pdb: str, ligand_smiles: str
         "status": "COMPUTED",
         "engine": "RDKit",
         "engine_version": Chem.rdBase.rdkitVersion,
-        "method": "RDKit BaseFeatures chemical perception with coordinate geometry",
-        "hydrogen_coordinate_provenance": {
-            "source": "RDKit AddHs(addCoords=True) from prepared heavy-atom coordinates",
-            "experimental_hydrogen_coordinates": False,
-            "interpretation": "Hydrogen-bond angles involving generated hydrogens are model-dependent geometric candidates, not directly observed geometry.",
-        },
+        "method": "RDKit BaseFeatures chemical perception with explicit-coordinate geometry",
         "thresholds": dict(_THRESHOLDS),
         "counts": {key: len(value) for key, value in categories.items()},
         "limitations": [
             "Interaction classifications depend on the supplied protonation/tautomer state and prepared coordinates.",
             "RDKit feature perception is a computational model, not experimental evidence of binding.",
             "Only the provided receptor atoms and docked pose are evaluated; omitted waters, ions, cofactors, and alternate conformations are not inferred.",
-            "Residues listed in protein_parse.residues_skipped were excluded from chemical feature perception; a DEGRADED status must not be interpreted as complete receptor coverage.",
-            "Protein backbone amide N donors are excluded because the residue-wise parser does not reconstruct peptide connectivity; this can omit valid backbone hydrogen bonds.",
+            "Residues listed in protein_parse.residues_skipped were excluded from chemical feature perception; a DEGRADED status must not be interpreted as complete receptor coverage.",\n            "Protein backbone amide N donors are excluded because the residue-wise parser does not reconstruct peptide connectivity; this can omit valid backbone hydrogen bonds.",
             "Distances and angles are geometric screens, not interaction energies or binding-affinity measurements.",
         ],
     }