app.py

import gradio as gr
import sys
import random
import os
import pandas as pd
import torch
from torch.utils.data import DataLoader
from transformers import AutoTokenizer

sys.path.append("/home/user/app/")
from scripts.foldseek_util import get_struc_seq
from scripts.utils import seed_everything
from scripts.models import PLTNUM_PreTrainedModel
from scripts.datasets import PLTNUMDataset

class Config:
    batch_size = 2
    use_amp = False
    num_workers = 1
    max_length = 512
    used_sequence = "left"
    padding_side = "right"
    task = "classification"
    sequence_col = "sequence"

# Assuming 'predict_stability' is your function that predicts protein stability
def predict_stability(cfg, model_choice, organism_choice, pdb_file=None, sequence=None):
    # Check if pdb_file is provided
    if pdb_file:
        pdb_path = pdb_file.name  # Get the path of the uploaded PDB file
        os.system("chmod 777 bin/foldseek")
        sequences = get_foldseek_seq(pdb_path)
        if not sequences:
            return "Failed to extract sequence from the PDB file."
        if model_choice == "SaProt":
            sequence = sequences[2]
        else:
            sequence = sequences[0]

    if organism_choice == "Human":
        cell_line = "HeLa"
    else:
        cell_line = "NIH3T3"
    # If sequence is provided directly
    if sequence:
        cfg.model = f"sagawa/PLTNUM-{model_choice}-{cell_line}"
        cfg.architecture = model_choice
        cfg.model_path = f"sagawa/PLTNUM-{model_choice}-{cell_line}"
        output = predict(cfg, sequence)
        return f"Predicted Stability using {model_choice} for {organism_choice}: Example Output with sequence {output}..."
    else:
        return "No valid input provided."
    

def get_foldseek_seq(pdb_path):
    parsed_seqs = get_struc_seq(
        "bin/foldseek",
        pdb_path,
        ["A"],
        process_id=random.randint(0, 10000000),
    )["A"]
    return parsed_seqs


def predict(cfg, sequence):
    cfg.token_length = 2 if cfg.architecture == "SaProt" else 1
    cfg.device = "cuda" if torch.cuda.is_available() else "cpu"

    if cfg.used_sequence == "both":
        cfg.max_length += 1

    seed_everything(cfg.seed)

    df = pd.DataFrame({cfg.sequence_col: [sequence]})

    tokenizer = AutoTokenizer.from_pretrained(
        cfg.model_path, padding_side=cfg.padding_side
    )
    cfg.tokenizer = tokenizer

    dataset = PLTNUMDataset(cfg, df, train=False)
    dataloader = DataLoader(
        dataset,
        batch_size=cfg.batch_size,
        shuffle=False,
        num_workers=cfg.num_workers,
        pin_memory=True,
        drop_last=False,
    )

    model = PLTNUM_PreTrainedModel.from_pretrained(cfg.model_path, cfg=cfg)
    model.to(cfg.device)

    # predictions = predict_fn(loader, model, cfg)
    model.eval()
    predictions = []

    for inputs, _ in dataloader:
        inputs = inputs.to(cfg.device)
        with torch.no_grad():
            with torch.amp.autocast(enabled=cfg.use_amp):
                preds = (
                    torch.sigmoid(model(inputs))
                    if cfg.task == "classification"
                    else model(inputs)
                )
        predictions += preds.cpu().tolist()
    outputs = {}
    outputs["raw prediction values"] = predictions
    outputs["binary prediction values"] = [1 if x > 0.5 else 0 for x in predictions]
    return outputs   



# Gradio Interface
with gr.Blocks() as demo:
    gr.Markdown(
        """
        # PLTNUM: Protein LifeTime Neural Model
        **Predict the protein half-life from its sequence or PDB file.**
        """
    )
    
    gr.Image("https://github.com/sagawatatsuya/PLTNUM/blob/main/model-image.png?raw=true", label="Model Image")

    # Model and Organism selection in the same row to avoid layout issues
    with gr.Row():
        model_choice = gr.Radio(
            choices=["SaProt", "ESM2"], 
            label="Select PLTNUM's base model.", 
            value="SaProt"
        )
        organism_choice = gr.Radio(
            choices=["Mouse", "Human"], 
            label="Select the target organism.", 
            value="Mouse"
        )
    
    with gr.Tabs():
        with gr.TabItem("Upload PDB File"):
            gr.Markdown("### Upload your PDB file:")
            pdb_file = gr.File(label="Upload PDB File")
            
            predict_button = gr.Button("Predict Stability")
            prediction_output = gr.Textbox(label="Stability Prediction", interactive=False)

            predict_button.click(fn=predict_stability, inputs=[model_choice, organism_choice, pdb_file], outputs=prediction_output)
        
        with gr.TabItem("Enter Protein Sequence"):
            gr.Markdown("### Enter the protein sequence:")
            sequence = gr.Textbox(
                label="Protein Sequence",
                placeholder="Enter your protein sequence here...",
                lines=8,
            )
            predict_button = gr.Button("Predict Stability")
            prediction_output = gr.Textbox(label="Stability Prediction", interactive=False)

            predict_button.click(fn=predict_stability, inputs=[model_choice, organism_choice, sequence], outputs=prediction_output)
    
    gr.Markdown(
        """
        ### How to Use:
        - **Select Model**: Choose between 'SaProt' or 'ESM2' for your prediction.
        - **Select Organism**: Choose between 'Mouse' or 'Human'.
        - **Upload PDB File**: Choose the 'Upload PDB File' tab and upload your file.
        - **Enter Sequence**: Alternatively, switch to the 'Enter Protein Sequence' tab and input your sequence.
        - **Predict**: Click 'Predict Stability' to receive the prediction.
        """
    )
    
    gr.Markdown(
        """
        ### About the Tool
        This tool allows researchers and scientists to predict the stability of proteins using advanced algorithms. It supports both PDB file uploads and direct sequence input.
        """
    )

demo.launch()