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Runtime error
Commit ·
eefa903
1
Parent(s): ba6b8a0
Update app.py
Browse files
app.py
CHANGED
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@@ -97,7 +97,7 @@ smis = [ 'COc3nc(OCc2ccc(C#N)c(c1ccc(C(=O)O)cc1)c2P(=O)(O)O)ccc3C[NH2+]CC(I)NC(=
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confs = [smi2conf(s) for s in smis]
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st.title('3D Molecule Modeler')
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def show(smi, style='stick'):
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mol = Chem.MolFromSmiles(smi)
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mol = Chem.AddHs(mol)
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@@ -127,7 +127,7 @@ HtmlFile = open("viz.html", 'r', encoding='utf-8')
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source_code = HtmlFile.read()
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c1,c2=st.columns(2)
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with c1:
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st.write('3D Molecule
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with c2:
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components.html(source_code, height = 400,width=400)
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@@ -171,5 +171,4 @@ MakeMolecule("Thiamine (vitamin B1, C12H17N4OS+)", "OCCc1c(C)[n+](cs1)Cc2cnc(C)n
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MakeMolecule("cephalostatin-1", "CC(C)(O1)C[C@@H](O)[C@@]1(O2)[C@@H](C)[C@@H]3CC=C4[C@]3(C2)C(=O)C[C@H]5[C@H]4CC[C@@H](C6)[C@]5(C)Cc(n7)c6nc(C[C@@]89(C))c7C[C@@H]8CC[C@@H]%10[C@@H]9C[C@@H](O)[C@@]%11(C)C%10=C[C@H](O%12)[C@]%11(O)[C@H](C)[C@]%12(O%13)[C@H](O)C[C@@]%13(C)CO")
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MakeMolecule("Vitamin E", "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC [C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1")
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MakeMolecule("Vitamin K2", "CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C")
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MakeMolecule("Vitamin K1", "CC(C)CCCC(C)CCCC(C)CCCC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)C")
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MakeMolecule("Vitamin D3", "C[C@@H]([C@@H]1C2([C@H](/C(=C/C=C/3\C(=C)CCC(C3)O)/CCC2)CC1)C)CCCC(C)C.C[C@@H]([C@@H]1C2([C@H](/C(=C/C=C/3\C(=C)CCC(C3)O)/CCC2)CC1)C)CCCC(C)C")
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confs = [smi2conf(s) for s in smis]
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st.title('⚛️🧬Chemical Graph 3D Molecule Modeler🧬⚛️')
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def show(smi, style='stick'):
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mol = Chem.MolFromSmiles(smi)
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mol = Chem.AddHs(mol)
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source_code = HtmlFile.read()
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c1,c2=st.columns(2)
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with c1:
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st.write('⚛️🧬Chemical Graph 3D Molecule🧬⚛️:')
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with c2:
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components.html(source_code, height = 400,width=400)
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MakeMolecule("cephalostatin-1", "CC(C)(O1)C[C@@H](O)[C@@]1(O2)[C@@H](C)[C@@H]3CC=C4[C@]3(C2)C(=O)C[C@H]5[C@H]4CC[C@@H](C6)[C@]5(C)Cc(n7)c6nc(C[C@@]89(C))c7C[C@@H]8CC[C@@H]%10[C@@H]9C[C@@H](O)[C@@]%11(C)C%10=C[C@H](O%12)[C@]%11(O)[C@H](C)[C@]%12(O%13)[C@H](O)C[C@@]%13(C)CO")
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MakeMolecule("Vitamin E", "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC [C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1")
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MakeMolecule("Vitamin K2", "CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C")
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MakeMolecule("Vitamin K1", "CC(C)CCCC(C)CCCC(C)CCCC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)C")
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