Spaces:
Running
Running
Update Data_Modalities.py
Browse files- Data_Modalities.py +1 -2
Data_Modalities.py
CHANGED
|
@@ -232,7 +232,7 @@ class AdvancedPolymerMultimodalExtractor:
|
|
| 232 |
}
|
| 233 |
|
| 234 |
# ------------------------------
|
| 235 |
-
# 3D geometry (ETKDG + MMFF/UFF)
|
| 236 |
# ------------------------------
|
| 237 |
def optimize_3d_geometry(self, smiles: str, num_conformers: int = 10) -> Dict:
|
| 238 |
"""
|
|
@@ -438,7 +438,6 @@ class AdvancedPolymerMultimodalExtractor:
|
|
| 438 |
json.dump(fail, f)
|
| 439 |
f.write("\n")
|
| 440 |
|
| 441 |
-
# Optional stubs preserved (no functional change)
|
| 442 |
def save_results(self, output_file: str = "polymer_multimodal_data.json"):
|
| 443 |
pass
|
| 444 |
|
|
|
|
| 232 |
}
|
| 233 |
|
| 234 |
# ------------------------------
|
| 235 |
+
# 3D geometry (ETKDG + MMFF/UFF)
|
| 236 |
# ------------------------------
|
| 237 |
def optimize_3d_geometry(self, smiles: str, num_conformers: int = 10) -> Dict:
|
| 238 |
"""
|
|
|
|
| 438 |
json.dump(fail, f)
|
| 439 |
f.write("\n")
|
| 440 |
|
|
|
|
| 441 |
def save_results(self, output_file: str = "polymer_multimodal_data.json"):
|
| 442 |
pass
|
| 443 |
|