EricBoi commited on
Commit
b4d9ff9
·
1 Parent(s): 13967af
Files changed (1) hide show
  1. app.py +2 -1
app.py CHANGED
@@ -17,6 +17,7 @@ from dcmnet.modules import MessagePassingModel
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  from rdkit import Chem
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  from rdkit.Chem import AllChem
 
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  def get_grid_points(coordinates):
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  """
@@ -58,7 +59,7 @@ for i, atom in enumerate(smiles_mol.GetAtoms()):
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  # For each atom, set the property "molAtomMapNumber" to a custom number, let's say, the index of the atom in the molecule
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  atom.SetProp("atomNote", str(atom.GetIdx()))
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- smiles_image = Chem.Draw.MolToImage(smiles_mol)
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  # display molecule
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  st.image(smiles_image)
 
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  from rdkit import Chem
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  from rdkit.Chem import AllChem
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+ from rdkit.Chem import Draw
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  def get_grid_points(coordinates):
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  """
 
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  # For each atom, set the property "molAtomMapNumber" to a custom number, let's say, the index of the atom in the molecule
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  atom.SetProp("atomNote", str(atom.GetIdx()))
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+ smiles_image = Draw.MolToImage(smiles_mol)
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  # display molecule
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  st.image(smiles_image)