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Trương Gia Bảo
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Commit
·
fe40bb4
1
Parent(s):
46738a7
Adjust image size
Browse files
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=(
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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=(
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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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@@ -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(
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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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@@ -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(
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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)
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