app.py
CHANGED
@@ -57,8 +57,11 @@ surface = get_grid_points(coordinates)
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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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# display molecule
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-
st.image(
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# Disable future warnings.
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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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+
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smiles_image = Chem.Draw.MolToImage(smiles_mol)
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+
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# display molecule
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st.image(smiles_image)
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# Disable future warnings.
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