app.py

import gradio as gr

from rdkit.Chem import Draw
from rdkit import Chem
import selfies as sf

def greet1(name):
   
    return name
    
def greet2(name):
    sf_output = ['[C][=C][C][=C][C][=C][Ring1][=Branch1]',
    '[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]',
    '[C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C]',
    '[C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][=C][C]',
    '[C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][=C][C][=C]']
    
    smis = [sf.decoder(i) for i in sf_output]
    
    mols = []
    for smi in smis:
        mol = Chem.MolFromSmiles(smi)
        mols.append(mol)
    
    img = Draw.MolsToGridImage(
        mols,
        molsPerRow=4,
        subImgSize=(200,200),
        legends=['' for x in mols]
    )
   
    return img





greeter_1 = gr.Interface(greet1, inputs="text", outputs="text")
greeter_2 = gr.Interface(greet2 , inputs="text", outputs="image")
demo = gr.Parallel(greeter_1, greeter_2)
 


#iface = gr.Interface(fn=greet, inputs="text", outputs="image", title="Molecular Language Model as Multi-task Generator",
#    ) 
#iface.launch()