Forward Prediction API

A FastAPI-based API that uses pre-trained model from the ASKCOS project for forward prediction.

Docker image can be found at: https://hub.docker.com/r/ai4greeneln/forward_prediction

Local Development

1. Install dependencies

   # Install uv package manager
   pip install uv
   
   # Install project dependencies using uv
   uv sync

   Check this for installing uv.

2. Download trained models

   chmod +x download_trained_models.sh
   ./download_trained_models.sh

3. Run the application

   uv run uvicorn app.main:app --reload --host 0.0.0.0 --port 8000

Docker Deployment

1. Build the image

   docker build -t forward-prediction-api:latest .

2. Run the container

   docker run -d --name forward-prediction-api \
     -p 8000:8000 \
     -e AUTH_ENABLED=false \
     forward-prediction-api:latest

API Endpoint

POST /api/predict

Headers:

• X-API-Key: API key for auth (optional)

Request body:

{
  "smiles": "CC(=O)OC1=CC=CC=C1C(=O)O"
}

Example:

curl -X POST "http://localhost:8000/api/predict" \
  -H "Content-Type: application/json" \
  -d '{"smiles": "CC(=O)OC1=CC=CC=C1C(=O)O"}'