awacke1 commited on
Commit
bf77c6c
·
1 Parent(s): 74f7072

Update app.py

Browse files
Files changed (1) hide show
  1. app.py +1 -2
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')
@@ -125,7 +124,7 @@ def show(smi, style='stick'):
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  compound_smiles=st.text_input('SMILES please','CC')
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  m = Chem.MolFromSmiles(compound_smiles)
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- Draw.MolToFile(m,'mol.png')
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  show(compound_smiles)
 
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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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  compound_smiles=st.text_input('SMILES please','CC')
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  m = Chem.MolFromSmiles(compound_smiles)
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+ #Draw.MolToFile(m,'mol.png')
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  show(compound_smiles)