alidenewade commited on
Commit
65a2e03
·
verified ·
1 Parent(s): 00362cc

Update app.py

Browse files
Files changed (1) hide show
  1. app.py +6 -3
app.py CHANGED
@@ -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 = py3Dmol.view(width='100%', height=600)
 
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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}})
@@ -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 = py3Dmol.view(width=400, height=300)
 
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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}})
@@ -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 = py3Dmol.view(width='100%', height=650)
 
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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