awacke1 commited on
Commit
ef5d23b
·
1 Parent(s): 85aba23

Update app.py

Browse files
Files changed (1) hide show
  1. app.py +7 -6
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')
@@ -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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-
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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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+
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+
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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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+