app.py
CHANGED
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@@ -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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"""
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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 =
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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)
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