Create iupac2smiles.py

interfaces/iupac2smiles.py

@@ -0,0 +1,28 @@
+import gradio as gr
+from rdkit_utils import plot_mol
+from chemicalconverters import NamesConverter
+
+def convert(chemical_name, plot):
+    # Initialize the ChemicalConverter
+    converter = NamesConverter('knowledgator/IUPAC2SMILES-canonical-small')
+    converted_name = ""
+    plot_image = None
+    converted_name = converter.iupac_to_smiles(chemical_name)[0][6:]
+    if plot:
+        plot_image = plot_mol(converted_name)
+    return converted_name, plot_image
+
+
+iupac2smiles = gr.Interface(
+    fn=convert,
+    allow_flagging='auto',
+    inputs=[
+        gr.Textbox(label="Enter your IUPAC name", placeholder="Enter IUPAC name here"),
+        gr.Checkbox(label="Plot molecule", value=True)
+    ],
+    outputs=[gr.Text(label="Converted Name"),
+             gr.Image(type='pil', label="Molecule Plot", height=170, width=890)],
+    examples=[
+        ["ethanol", True]
+    ],
+)