main.py

from llama_cpp import Llama
from fastapi import FastAPI, Form, HTTPException
from pydantic import BaseModel
import torch
import selfies as sf

app = FastAPI(title="Retrosynthesis Prediction API", version="1.0")

# Load the model and tokenizer
model_name = "model.gguf"  # Replace with your model name
test_model = Llama(model_name)

class RequestBody(BaseModel):
    prompt: str
    temperature: float = 1.0
    top_k: int = 50
    top_p: float = 1.0

@app.post("/generate/")
async def generate_text(request: RequestBody):
    try:
        prompt = sf.encoder(request.prompt)
        outputs = test_model(
            prompt,
            max_new_tokens=512, 
            num_beams=10, 
            early_stopping=True, 
            num_return_sequences=10, 
            do_sample=True,
            top_k = request.top_k,
            top_p = request.top_p,
            temperature = request.temperature
        )
        
        result = {'input': prompt}
        for i in range(10):
            output1 = outputs[i][len(prompt):]
            first_inst_index = output1.find("[/INST]")
            second_inst_index = output1.find("[/IN", first_inst_index + len("[/INST]") + 1)
            predicted_selfies = output1[first_inst_index + len("[/INST]"):second_inst_index].strip()
            result[f'predict_{i+1}'] = sf.decoder(predicted_selfies)
        
        return result
    except Exception as e:
        raise HTTPException(status_code=500, detail=str(e))

@app.get("/")
async def read_root():
    return {"message": "Welcome to the RetroLLM app!"}