awacke1 commited on
Commit
904d04b
·
1 Parent(s): 6471241

Update app.py

Browse files
Files changed (1) hide show
  1. app.py +28 -3
app.py CHANGED
@@ -96,7 +96,7 @@ 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('⚛️🧬Molecule 3D 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)
@@ -126,15 +126,40 @@ 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('⚛️🧬Molecule🧬⚛️:')
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  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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-
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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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  MakeMolecule("Nicotine", "CN1CCC[C@H]1c2cccnc2")
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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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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  st.write('Info about SMILES: https://archive.epa.gov/med/med_archive_03/web/html/smiles.html')
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+ st.write('https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system')
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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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  MakeMolecule("Nicotine", "CN1CCC[C@H]1c2cccnc2")
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+
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+
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+ MakeMolecule("Dinitrogen", "N#N")
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+ MakeMolecule("Methyl isocyanate (MIC)", "CN=C=O")
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+ MakeMolecule("Copper(II) sulfate", "[Cu+2].[O-]S(=O)(=O)[O-]")
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+ MakeMolecule("Flavopereirin (C17H15N2)", "CCc(c1)ccc2[n+]1ccc3c2[nH]c4c3cccc4 CCc1c[n+]2ccc3c4ccccc4[nH]c3c2cc1")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+ MakeMolecule("Ethanol", "CCO")
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+