fixed extraction of examples
Browse files
app.py
CHANGED
@@ -18,7 +18,7 @@ def render_svg(svg_string):
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"""Renders the given svg string."""
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c = st.container()
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with c:
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html(svg_string)
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# define groups to filter
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@@ -330,35 +330,36 @@ if submit:
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filtered_gen_stats = valid_gen_stats.iloc[filtered_indices]
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st.
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label="Download results as CSV",
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data=convert_df(filtered_gen_stats),
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file_name='vqgae_tubulin_inhibitors_valid.csv',
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mime='text/csv',
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)
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st.subheader('Examples of generated molecules')
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examples_smiles = filtered_gen_stats.sort_values(by=["similarity_score"], ascending=False).iloc[:6].smiles.to_list()
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examples = []
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for smi in examples_smiles:
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mol = smiles(smi)
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mol.clean2d()
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examples.append(mol)
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svg = grid_depict(examples, 2)
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render_svg(svg)
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show_full_stats = st.checkbox('Show full stats')
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if show_full_stats:
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st.dataframe(full_stats)
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st.download_button(
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label="Download
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data=convert_df(
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file_name='
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mime='text/csv',
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)
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st.rerun()
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"""Renders the given svg string."""
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c = st.container()
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with c:
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html(svg_string, height=300, scrolling=True)
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# define groups to filter
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filtered_gen_stats = valid_gen_stats.iloc[filtered_indices]
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with st.form("results"):
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st.subheader('Generation results', divider='rainbow')
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st.dataframe(filtered_gen_stats)
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st.download_button(
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label="Download results as CSV",
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data=convert_df(filtered_gen_stats),
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file_name='vqgae_tubulin_inhibitors_valid.csv',
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mime='text/csv',
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)
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st.subheader('Examples of generated molecules')
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examples_smiles = filtered_gen_stats.sort_values(by=["similarity_score"], ascending=False).iloc[:6].smiles.to_list()
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examples = []
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for smi in examples_smiles:
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mol = smiles(smi)
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mol.clean2d()
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examples.append(mol)
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svg = grid_depict(examples, 2)
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render_svg(svg)
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with st.expander("Show full stats"):
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st.dataframe(full_stats)
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st.download_button(
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label="Download full results as CSV",
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data=convert_df(full_stats),
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file_name='vqgae_tubulin_inhibitors_full.csv',
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mime='text/csv',
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)
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restart = st.form_submit_button('Restart')
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if restart:
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st.rerun()
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