app.py

# app.py
import gradio as gr
import torch
from transformers import AutoModelForMaskedLM, AutoTokenizer, pipeline, BitsAndBytesConfig
from rdkit import Chem
from rdkit.Chem import Draw, rdFMCS
from rdkit.Chem.Draw import MolToImage
# PIL is imported as Image by rdkit.Chem.Draw.MolToImage, but explicit import is good practice if used directly.
# from PIL import Image
import pandas as pd

import io
import base64
import logging
    # Model names
    model_name = "seyonec/PubChem10M_SMILES_BPE_450k"

    # Load tokenizer (doesn't need quantization)
    fill_mask_tokenizer = AutoTokenizer.from_pretrained(model_name)


    # Load model with quantization if available
    model_kwargs = {
        "torch_dtype": torch_dtype,
    }
            **model_kwargs
        )

        # Set model to evaluation mode for inference
        fill_mask_model.eval()


        # Create optimized pipeline
        # Let pipeline infer device from model if possible, or set based on model's device
        pipeline_device = fill_mask_model.device.index if hasattr(fill_mask_model.device, 'type') and fill_mask_model.device.type == "cuda" else -1


        fill_mask_pipeline = pipeline(
            'fill-mask',
            model=fill_mask_model,
        )

        logger.info("Models loaded successfully with optimizations")
        return fill_mask_tokenizer, fill_mask_model, fill_mask_pipeline

    except Exception as e:
        logger.error(f"Error loading optimized models: {e}")
    device_idx = 0 if torch.cuda.is_available() else -1
    fill_mask_pipeline = pipeline('fill-mask', model=fill_mask_model, tokenizer=fill_mask_tokenizer, device=device_idx)




    if torch.cuda.is_available():
        fill_mask_model.to("cuda")


    return fill_mask_tokenizer, fill_mask_model, fill_mask_pipeline

# Load models with optimizations
fill_mask_tokenizer, fill_mask_model, fill_mask_pipeline = load_optimized_models()

# --- Memory Management Utilities ---
def clear_gpu_cache():
    # Unpack image_list into individual image outputs + df_results + status_message
    return df_results, image_list[0], image_list[1], image_list[2], image_list[3], image_list[4], status_message

def display_molecule_image(smiles_string):
    """
    Displays a 2D image of a molecule from its SMILES string.
            outputs=[predictions_table, img_out_1, img_out_2, img_out_3, img_out_4, img_out_5, status_masked]
        )
    with gr.Tab("Molecule Viewer"):
        gr.Markdown("Enter a SMILES string to display its 2D structure.")
        smiles_input_viewer = gr.Textbox(label="SMILES String", value="C1=CC=CC=C1")