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import gradio as gr
import os
from rdkit import Chem
from motif_sample import demo
import tempfile
from rdkit.Chem import AllChem
import numpy as np
from PIL import Image
import io
from rdkit.Chem import Draw
# Function to serve the file via Gradio
def create_and_return_sdf(Protein_index: int):
# Ensure input is an integer, as it's coming from the interface.
number = Protein_index
number = int(number)
# Generate SDF file (you'll replace this with your actual logic)
sdf_filename = demo(number)
suppl = Chem.SDMolSupplier(sdf_filename)
mol = next(suppl)
# AllChem.UFFOptimizeMolecule(mol)
mol = Chem.MolFromSmiles(Chem.MolToSmiles(mol))
for atom in mol.GetAtoms():
atom.SetAtomMapNum(0)
mol_image = Draw.MolToImage(mol)
np_image = np.array(mol_image)
np_image = np_image[:, :, :3]
return np_image, sdf_filename
# Define Gradio interface
iface = gr.Interface(
fn=create_and_return_sdf,
inputs="text",
outputs=[
gr.outputs.Image(type="numpy", label="Molecule Image"),
gr.outputs.File(label="Download SDF")
],
live=False # The function should only be called when the user submits the form
)
# Launch the interface
iface.launch(share=True)
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