kaurm43 commited on
Commit
1867cbe
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verified ·
1 Parent(s): b57bdd5

Update Data_Modalities.py

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  1. Data_Modalities.py +1 -2
Data_Modalities.py CHANGED
@@ -232,7 +232,7 @@ class AdvancedPolymerMultimodalExtractor:
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  }
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  # ------------------------------
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- # 3D geometry (ETKDG + MMFF/UFF) with fallback 2D coords
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  # ------------------------------
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  def optimize_3d_geometry(self, smiles: str, num_conformers: int = 10) -> Dict:
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  """
@@ -438,7 +438,6 @@ class AdvancedPolymerMultimodalExtractor:
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  json.dump(fail, f)
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  f.write("\n")
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- # Optional stubs preserved (no functional change)
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  def save_results(self, output_file: str = "polymer_multimodal_data.json"):
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  pass
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  }
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  # ------------------------------
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+ # 3D geometry (ETKDG + MMFF/UFF)
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  # ------------------------------
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  def optimize_3d_geometry(self, smiles: str, num_conformers: int = 10) -> Dict:
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  """
 
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  json.dump(fail, f)
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  f.write("\n")
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  def save_results(self, output_file: str = "polymer_multimodal_data.json"):
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  pass
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