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Update app.py
Browse files
app.py
CHANGED
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@@ -156,7 +156,8 @@ def visualize_protein_3d(pdb_data: str, title="Protein 3D Structure"):
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if not pdb_data:
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return None, "Cannot generate 3D view: No PDB data provided."
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try:
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viewer.setBackgroundColor('#1C1C1C')
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viewer.addModel(pdb_data, "pdb")
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viewer.setStyle({'cartoon': {'color': 'spectrum', 'thickness': 0.8}})
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@@ -486,7 +487,8 @@ def visualize_molecule_2d_3d(smiles: str, name: str):
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AllChem.MMFFOptimizeMolecule(mol_3d)
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sdf_data = Chem.MolToMolBlock(mol_3d)
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viewer.setBackgroundColor('#1C1C1C')
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viewer.addModel(sdf_data, "sdf")
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viewer.setStyle({'stick': {}, 'sphere': {'scale': 0.25}})
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@@ -518,7 +520,8 @@ def visualize_protein_ligand_interaction(pdb_data: str, pdb_id: str, ligand_resn
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return None, "Cannot generate interaction view: No PDB data provided."
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try:
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viewer.setBackgroundColor('#1C1C1C')
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# Add the protein structure
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if not pdb_data:
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return None, "Cannot generate 3D view: No PDB data provided."
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try:
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js_url = 'https://cdn.jsdelivr.net/npm/[email protected]/build/3Dmol.js'
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viewer = py3Dmol.view(width='100%', height=600, js=js_url)
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viewer.setBackgroundColor('#1C1C1C')
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viewer.addModel(pdb_data, "pdb")
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viewer.setStyle({'cartoon': {'color': 'spectrum', 'thickness': 0.8}})
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AllChem.MMFFOptimizeMolecule(mol_3d)
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sdf_data = Chem.MolToMolBlock(mol_3d)
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js_url = 'https://cdn.jsdelivr.net/npm/[email protected]/build/3Dmol.js'
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viewer = py3Dmol.view(width=400, height=300, js=js_url)
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viewer.setBackgroundColor('#1C1C1C')
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viewer.addModel(sdf_data, "sdf")
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viewer.setStyle({'stick': {}, 'sphere': {'scale': 0.25}})
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return None, "Cannot generate interaction view: No PDB data provided."
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try:
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js_url = 'https://cdn.jsdelivr.net/npm/[email protected]/build/3Dmol.js'
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viewer = py3Dmol.view(width='100%', height=650, js=js_url)
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viewer.setBackgroundColor('#1C1C1C')
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# Add the protein structure
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