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Update app.py
Browse files
app.py
CHANGED
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@@ -252,7 +252,7 @@ def plot_properties_dashboard(df: pd.DataFrame):
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axes[0,1].axhline(10, color='r', linestyle='--', alpha=0.6, label='HBA < 10')
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axes[0,1].legend()
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axes[1,0].scatter(df['TPSA'], df['RotBonds'], c=df['Drug_Like'].map({True: 'green', False: 'red'}), s=80, alpha=0.7)
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axes[1,0].set_title('TPSA vs Flexibility')
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axes[1,0].set_xlabel('Topological Polar Surface Area (Ų)')
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axes[1,0].set_ylabel('Rotatable Bonds')
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@@ -322,6 +322,9 @@ def visualize_molecule_2d_3d(smiles: str, name: str):
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drawer.FinishDrawing()
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svg_2d = drawer.GetDrawingText().replace('svg:', '')
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# Embed the SVG within a div with a dark background for consistency
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svg_2d = f'<div style="background-color: #1C1C1C; padding: 10px; border-radius: 5px;">{svg_2d}</div>'
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axes[0,1].axhline(10, color='r', linestyle='--', alpha=0.6, label='HBA < 10')
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axes[0,1].legend()
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axes[1,0].scatter(df['TPSA'], df['RotBonds'], c=df['Drug_Like'].map({True: 'green', False: False: 'red'}), s=80, alpha=0.7)
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axes[1,0].set_title('TPSA vs Flexibility')
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axes[1,0].set_xlabel('Topological Polar Surface Area (Ų)')
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axes[1,0].set_ylabel('Rotatable Bonds')
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drawer.FinishDrawing()
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svg_2d = drawer.GetDrawingText().replace('svg:', '')
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# Replace any remaining black strokes with white in the SVG content
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svg_2d = svg_2d.replace('stroke="black"', 'stroke="white"')
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# Embed the SVG within a div with a dark background for consistency
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svg_2d = f'<div style="background-color: #1C1C1C; padding: 10px; border-radius: 5px;">{svg_2d}</div>'
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