Update rif

app.py

@@ -315,28 +315,21 @@ def predict_file(
         + prediction_cols + other_cols 
         + ['smiles', "mwt", "clogp"]
     ]
+    plot_dropdown = get_dropdown_options(prediction_df, _type="number")
+
+    gradio_opts = {
+        "label": "Predictions",
+        "value": prediction_df,
+        "pinned_columns": 3,
+        "visible": True,
+        "wrap": True,
+        "column_widths": [125] * prediction_df.shape[1],
+    }
 
     if return_pd:
-        return (
-            prediction_df, 
-            gr.Dataframe(
-                label="Predictions",
-                value=prediction_df,
-                pinned_columns=3,
-                visible=True,
-                wrap=True,
-                column_widths=[75] * prediction_df.shape[1],
-            ),
-        )
+        return ((prediction_df, gr.Dataframe(**gradio_opts),),) + (plot_dropdown,) * 5
     else:
-        return gr.Dataframe(
-            label="Predictions",
-            value=prediction_df,
-            pinned_columns=3,
-            visible=True,
-            wrap=True,
-            column_widths=[125] * prediction_df.shape[1],
-        )
+        return (gr.Dataframe(**gradio_opts),) + (plot_dropdown,) * 5
 
 
 def draw_one(
@@ -464,7 +457,7 @@ def _load_then_predict_then_download_then_reveal_plot(
         file, 
         return_pd=True,
     )
-    df, df_gr = predict_file(
+    (df, df_gr), plot_opts = predict_file(
         df,
         column=column,
         input_representation=input_representation,
@@ -474,11 +467,10 @@ def _load_then_predict_then_download_then_reveal_plot(
         return_pd=True,
     )
     print_err(df.head())
-    plot_dropdown = get_dropdown_options(df, _type="number")
     return (
         df_gr, 
         download_table(df),
-    ) + (plot_dropdown, ) * 5
+    ) + plot_opts
 
 
 def _initial_setup():
@@ -808,6 +800,7 @@ if __name__ == "__main__":
                 ],
                 outputs=[
                     input_dataframe,
+                    *plot_dropdowns,
                 ],
             )
             

example-data/examples.json

@@ -50,7 +50,7 @@
                 "Zosurabalpin: CN1[C@H](C(=O)NCC2=C(C=CC=C2SC3=C(CN[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)C=CC=N3)C4=CC=C(C=C4)C(=O)O)CC5=CNC6=CC=CC=C65", 
                 "Plazomicin: C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CNCCO)N)N)NC(=O)[C@H](CCN)O)O",
                 "Gentamicin: CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC",
-                "Rifampicin: C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C"
+                "Rifampicin: C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/CC"
             ],
             "species": [
                 "Acinetobacter baumannii"