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] ], )