Trương Gia Bảo commited on
Commit
fe40bb4
·
1 Parent(s): 46738a7

Adjust image size

Browse files
Files changed (1) hide show
  1. app.py +4 -4
app.py CHANGED
@@ -638,10 +638,10 @@ def Optimize_a_molecule():
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  com_col[1].markdown("<h4 style='text-align: center;'>Original</h4>",unsafe_allow_html=True)
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  com_col[2].markdown("<h4 style='text-align: center;'>New</h4>",unsafe_allow_html=True)
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  imgByteArr.seek(0)
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- MolToImage(Chem.MolFromSmiles(st.session_state.canon_smiles),size=(400,200)).save(imgByteArr,format='PNG')
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  old_mol = base64.b64encode(imgByteArr.getvalue()).decode()
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  imgByteArr.seek(0)
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- MolToImage(Chem.MolFromSmiles(st.session_state.new_smiles),size=(400,200)).save(imgByteArr,format='PNG')
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  new_mol = base64.b64encode(imgByteArr.getvalue()).decode()
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  com_col[1].markdown("<p style='text-align: center;'>"+
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  f"<img src='data:image/png;base64,{old_mol}' class='img-fluid'>"+
@@ -703,7 +703,7 @@ def Optimize_a_molecule():
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  for idx,patt in enumerate(old_passed['MatchedAtoms']):
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  st.code(old_passed['MatchedNames'][idx])
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  # st.markdown(patt)
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- drawer = rdMolDraw2D.MolDraw2DSVG(300,200)
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  # drawer.drawOptions().fillHighlights = False
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  matches = sum(patt, ())
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  drawer.DrawMolecule(mol, highlightAtoms=matches)
@@ -724,7 +724,7 @@ def Optimize_a_molecule():
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  if new_passed['MatchedNames'] != ['-']:
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  for idx,patt in enumerate(new_passed['MatchedAtoms']):
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  st.code(new_passed['MatchedNames'][idx])
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- drawer = rdMolDraw2D.MolDraw2DSVG(300,200)
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  # drawer.drawOptions().fillHighlights = False
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  matches = sum(patt, ())
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  drawer.DrawMolecule(mol, highlightAtoms=matches)
 
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  com_col[1].markdown("<h4 style='text-align: center;'>Original</h4>",unsafe_allow_html=True)
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  com_col[2].markdown("<h4 style='text-align: center;'>New</h4>",unsafe_allow_html=True)
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  imgByteArr.seek(0)
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+ MolToImage(Chem.MolFromSmiles(st.session_state.canon_smiles),size=(200,200)).save(imgByteArr,format='PNG')
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  old_mol = base64.b64encode(imgByteArr.getvalue()).decode()
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  imgByteArr.seek(0)
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+ MolToImage(Chem.MolFromSmiles(st.session_state.new_smiles),size=(200,200)).save(imgByteArr,format='PNG')
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  new_mol = base64.b64encode(imgByteArr.getvalue()).decode()
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  com_col[1].markdown("<p style='text-align: center;'>"+
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  f"<img src='data:image/png;base64,{old_mol}' class='img-fluid'>"+
 
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  for idx,patt in enumerate(old_passed['MatchedAtoms']):
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  st.code(old_passed['MatchedNames'][idx])
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  # st.markdown(patt)
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+ drawer = rdMolDraw2D.MolDraw2DSVG(200,200)
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  # drawer.drawOptions().fillHighlights = False
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  matches = sum(patt, ())
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  drawer.DrawMolecule(mol, highlightAtoms=matches)
 
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  if new_passed['MatchedNames'] != ['-']:
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  for idx,patt in enumerate(new_passed['MatchedAtoms']):
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  st.code(new_passed['MatchedNames'][idx])
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+ drawer = rdMolDraw2D.MolDraw2DSVG(200,200)
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  # drawer.drawOptions().fillHighlights = False
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  matches = sum(patt, ())
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  drawer.DrawMolecule(mol, highlightAtoms=matches)