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Update app.py
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app.py
CHANGED
@@ -3,13 +3,11 @@ from rdkit import Chem
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from rdkit.Chem import AllChem, Draw
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def visualize_molecule(mol_smiles):
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mol = Chem.MolFromSmiles(mol_smiles)
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# Add hydrogen atoms
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mol = Chem.AddHs(mol)
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# Generate 2D coordinates for the molecule
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AllChem.Compute2DCoords(mol)
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return mol
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@@ -19,18 +17,15 @@ st.title('Molecular Structure Visualization')
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st.write("By Jishnu Setia")
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# Input molecule SMILES string
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mol_smiles = st.text_input('Enter molecule SMILES:', 'CCl.O.Br.Cl.C=C.C#C.[Na]Br.[Na]Cl.[Na+].[Br-].c1ccccc1.c1c(O)c(I)c(F)c(Br)c1(Cl)')
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# Visualize the molecule
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if mol_smiles:
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mol = visualize_molecule(mol_smiles)
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img = Draw.MolToImage(mol, size=(700, 400))
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st.image(img)
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# Add space
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st.write(" ")
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# Instructions for SMILES
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st.markdown("<h2>SMILES (Simplified Molecular Input Line Entry System)</h2>", unsafe_allow_html=True)
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st.write("SMILES is a string format for representing molecular structures.")
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st.write("You can represent various features using specific characters in SMILES notation:")
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from rdkit.Chem import AllChem, Draw
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def visualize_molecule(mol_smiles):
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mol = Chem.MolFromSmiles(mol_smiles)
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mol = Chem.AddHs(mol)
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AllChem.Compute2DCoords(mol)
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return mol
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st.write("By Jishnu Setia")
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# Input molecule SMILES string
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mol_smiles = st.text_input('Enter molecule SMILES:', 'CCl.O.Br.Cl.C=C.C#C.[Na]Br.[Na]Cl.[Na+].[Br-].c1ccccc1.c1c(O)c(I)c(F)c(Br)c1(Cl)')
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if mol_smiles:
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mol = visualize_molecule(mol_smiles)
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img = Draw.MolToImage(mol, size=(700, 400))
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st.image(img)
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st.write(" ")
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# Instructions for SMILES
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st.markdown("<h2>SMILES (Simplified Molecular Input Line Entry System)</h2>", unsafe_allow_html=True)
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st.write("SMILES is a string format for representing molecular structures.")
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st.write("You can represent various features using specific characters in SMILES notation:")
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