Update app.py

app.py

@@ -1113,6 +1113,10 @@ def create_html_report(df, file=None, task=None, opts=(), progress=gr.Progress(t
     category = None
     columns_unique = None
 
+    if 'Exclude Pharmacophore 3D' not in opts:
+        df_html['Pharmacophore'] = df_html['Compound'].parallel_apply(
+            lambda x: mol_to_pharm3d(x) if not pd.isna(x) else x)
+
     if 'Compound' in df_html.columns and 'Exclude Molecular Graph' not in opts:
         df_html['Compound'] = df_html['Compound'].parallel_apply(
             lambda x: PandasTools.PrintAsImageString(x) if not pd.isna(x) else x)
@@ -1172,6 +1176,10 @@ def create_html_report(df, file=None, task=None, opts=(), progress=gr.Progress(t
                 lambda x: wrap_text(x) if not pd.isna(x) else x)
         if 'Scaffold SMILES' in df_html.columns:
             df_html.drop(['Scaffold SMILES'], axis=1, inplace=True)
+        # FIXME: Temporarily drop pharmacophore column before an image solution is found
+        if 'Pharmacophore' in df_html.columns:
+            df_html.drop(['Pharmacophore'], axis=1, inplace=True)
+
         styled_df = df_html.fillna('').style.format(precision=3)
 
         for i, col in enumerate(num_cols):
@@ -1206,10 +1214,6 @@ def create_html_report(df, file=None, task=None, opts=(), progress=gr.Progress(t
                 f'<div style="overflow:auto; height: 300px; font-family: Courier !important;">{table_html}</div>')
 
     else:
-        if 'Exclude Pharmacophore 3D' not in opts:
-            df_html['Pharmacophore'] = df_html['Compound'].parallel_apply(
-                lambda x: mol_to_pharm3d(x) if not pd.isna(x) else x)
-
         image_zoom_formatter = HTMLTemplateFormatter(template='<div class="image-zoom-viewer"><%= value %></div>')
         uniprot_id_formatter = HTMLTemplateFormatter(
             template='<% if (value == value) { '  # Check if value is not NaN
@@ -1234,8 +1238,8 @@ def create_html_report(df, file=None, task=None, opts=(), progress=gr.Progress(t
             'Target FASTA': {'type': 'textarea', 'width': 60},
             'Target ID': uniprot_id_formatter,
             'Compound ID': pubchem_id_formatter,
-            'Max. Tanimoto Similarity Target Ligand': uniprot_id_formatter,
-            'Max. Sequence Identity Ligand Target': pubchem_id_formatter,
+            'Max. Tanimoto Similarity Target Ligand': pubchem_id_formatter,
+            'Max. Sequence Identity Ligand Target': uniprot_id_formatter,
         }
         formatters = {**bool_formatters, **float_formatters, **other_formatters}