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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]
],
) |