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Runtime error
Runtime error
Update app.py
Browse files
app.py
CHANGED
@@ -74,7 +74,6 @@ def smi2viewer(smi='CC=O'):
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except:
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return None
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-
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smi = 'COc3nc(OCc2ccc(C#N)c(c1ccc(C(=O)O)cc1)c2P(=O)(O)O)ccc3C[NH2+]CC(I)NC(=O)C(F)(Cl)Br'
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conf = smi2conf(smi)
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viewer = MolTo3DView(conf, size=(600, 300), style='sphere')
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@@ -85,11 +84,6 @@ m = Chem.MolFromSmiles(compound_smiles)
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im=Draw.MolToImage(m)
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st.image(im)
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MakeMolecule("Ethanol", "CCO")
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MakeMolecule("Acetic acid", "CC(=O)O")
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MakeMolecule("Cyclohexane", "C1CCCCC1")
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MakeMolecule("Pyridine", "c1cnccc1")
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viewer = MolTo3DView(conf, size=(600, 300), style='sphere')
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viewer.show()
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@@ -137,3 +131,10 @@ with c2:
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components.html(source_code, height = 400,width=400)
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st.write('Info about SMILES: https://archive.epa.gov/med/med_archive_03/web/html/smiles.html')
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except:
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return None
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smi = 'COc3nc(OCc2ccc(C#N)c(c1ccc(C(=O)O)cc1)c2P(=O)(O)O)ccc3C[NH2+]CC(I)NC(=O)C(F)(Cl)Br'
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conf = smi2conf(smi)
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viewer = MolTo3DView(conf, size=(600, 300), style='sphere')
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im=Draw.MolToImage(m)
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st.image(im)
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viewer = MolTo3DView(conf, size=(600, 300), style='sphere')
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viewer.show()
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components.html(source_code, height = 400,width=400)
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st.write('Info about SMILES: https://archive.epa.gov/med/med_archive_03/web/html/smiles.html')
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MakeMolecule("Ethanol", "CCO")
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MakeMolecule("Acetic acid", "CC(=O)O")
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MakeMolecule("Cyclohexane", "C1CCCCC1")
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MakeMolecule("Pyridine", "c1cnccc1")
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