Spaces:
Running
Running
Commit
·
2b5f1d4
1
Parent(s):
5db893f
bug fixing
Browse files
app.py
CHANGED
@@ -828,12 +828,12 @@ def process_input(smiles_input=None, file_obj=None, show_linear=False,
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smiles = smiles_input.strip()
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if not analyzer.is_peptide(smiles):
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-
return "Error: Input SMILES does not appear to be a peptide structure.", None, None
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try:
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mol = Chem.MolFromSmiles(smiles)
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if mol is None:
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-
return "Error: Invalid SMILES notation.", None, None
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if generate_3d:
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generator = PeptideStructureGenerator()
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@@ -857,7 +857,7 @@ def process_input(smiles_input=None, file_obj=None, show_linear=False,
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structure_files.append(uff_path)
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except Exception as e:
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-
return f"Error generating 3D structures: {str(e)}", None, None,
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segments = analyzer.split_on_bonds(smiles)
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@@ -985,12 +985,12 @@ def process_input(smiles_input=None, file_obj=None, show_linear=False,
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output_text += f"Peptide Cycles: {', '.join(peptide_cycles)}\n"
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output_text += "-" * 50 + "\n"
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-
return output_text, None, None
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except Exception as e:
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-
return f"Error processing file: {str(e)}", None, None
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-
return "No input provided.", None, None
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iface = gr.Interface(
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fn=process_input,
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smiles = smiles_input.strip()
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if not analyzer.is_peptide(smiles):
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+
return "Error: Input SMILES does not appear to be a peptide structure.", None, None, []
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try:
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mol = Chem.MolFromSmiles(smiles)
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if mol is None:
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+
return "Error: Invalid SMILES notation.", None, None, []
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if generate_3d:
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generator = PeptideStructureGenerator()
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structure_files.append(uff_path)
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except Exception as e:
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860 |
+
return f"Error generating 3D structures: {str(e)}", None, None, []
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segments = analyzer.split_on_bonds(smiles)
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output_text += f"Peptide Cycles: {', '.join(peptide_cycles)}\n"
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output_text += "-" * 50 + "\n"
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987 |
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+
return output_text, None, None, []
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except Exception as e:
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+
return f"Error processing file: {str(e)}", None, None, []
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992 |
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+
return "No input provided.", None, None, []
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iface = gr.Interface(
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fn=process_input,
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