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Files changed (2) hide show
  1. app/.source-revision +1 -1
  2. app/services/rdkit_interactions.py +1 -0
app/.source-revision CHANGED
@@ -1 +1 @@
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- 426bd9f3746b395fd91e30ea33bd208c583b96a2
 
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+ 6446c1784445cd52a80af7399d9368d828e2a002
app/services/rdkit_interactions.py CHANGED
@@ -442,6 +442,7 @@ def calculate_interactions(protein_pdb: str, ligand_pdb: str, ligand_smiles: str
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  "interpretation": "Hydrogen-bond angles involving generated hydrogens are model-dependent geometric candidates, not directly observed geometry.",
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  },
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  "thresholds": dict(_THRESHOLDS),
 
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  "counts": {key: len(value) for key, value in categories.items()},
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  "limitations": [
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  "Interaction classifications depend on the supplied protonation/tautomer state and prepared coordinates.",
 
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  "interpretation": "Hydrogen-bond angles involving generated hydrogens are model-dependent geometric candidates, not directly observed geometry.",
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  },
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  "thresholds": dict(_THRESHOLDS),
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+ "protein_parse": protein_parse,
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  "counts": {key: len(value) for key, value in categories.items()},
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  "limitations": [
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  "Interaction classifications depend on the supplied protonation/tautomer state and prepared coordinates.",