Create smiles2iupac.py

interfaces/smiles2iupac.py

@@ -0,0 +1,38 @@
+import gradio as gr
+from rdkit_utils import plot_mol
+from chemicalconverters import NamesConverter
+
+def convert(chemical_name, style, validate, plot):
+    # Initialize the ChemicalConverter
+    converter = NamesConverter("knowledgator/SMILES2IUPAC-canonical-base")
+    converted_name = ""
+    validation_score = ""
+    plot_image = None
+    style_prefix = "<" + style[:4] + ">"
+    if validate:
+        converted_name, validation_score = converter.smiles_to_iupac(style_prefix + chemical_name, validate=True)
+    else:
+        converted_name = converter.smiles_to_iupac(style_prefix + chemical_name)
+    if plot:
+        plot_image = plot_mol(chemical_name)
+    return converted_name[0], validation_score, plot_image
+
+smiles2iupac = gr.Interface(
+    fn=convert,
+    allow_flagging='auto',
+    inputs=[
+        gr.Textbox(label="Enter your SMILES name", placeholder="Enter your SMILES name here"),
+        gr.Radio(
+            choices=["BASE", "SYSTEMATIC", "TRADITIONAL"],
+            label="Choose desired IUPAC style",
+        ),
+        gr.Checkbox(label="Validate with molecular similarity", value=False),
+        gr.Checkbox(label="Plot molecule", value=True)
+    ],
+    outputs=[gr.Text(label="Converted Name"),
+             gr.Text(label="Input-Target similarity score"),
+             gr.Image(type='pil', label="Molecule Plot", height=170, width=890)],
+    examples=[
+        ["CCO", "BASE", True, True]
+    ],
+)