This repository contains a FastAPI application for running DiffDock inference tasks. The application is Dockerized for easy deployment.

• Docker
• Docker Compose (optional, for multi-service setups)

1. Build the Docker Image:

   docker build -t diffdock-fastapi -f Dockerfile_copy.diffdock-fastapi .

2. Run the Docker Container:

   docker run -d -p 8000:8000 --gpus all diffdock-fastapi

1. Create a docker-compose.yml:

   version: '3.8'
   
   services:
     web:
       build: .
       ports:
         - "8000:8000"
       volumes:
         - .:/app
       environment:
         - PORT=8000
       depends_on:
         - model-inference
   
     model-inference:
       image: your_model_inference_image
       environment:
         - MODEL_PATH=/models/your_model.pt
   
     # Uncomment if you need a database
     # db:
     #   image: postgres:latest
     #   environment:
     #     POSTGRES_USER: your_user
     #     POSTGRES_PASSWORD: your_password
     #     POSTGRES_DB: your_db
     #   volumes:
     #     - postgres_data:/var/lib/postgresql/data
   
   # Uncomment if you need a volume for the database
   # volumes:
   #   postgres_data:

2. Run the Containers:

   docker-compose up --build

• URL: /inference/
• Method: POST
• Content-Type: multipart/form-data
• Form Data:
  • pdb_file: The PDB file of the protein
  • sdf_file: The SDF file of the ligand
  • inference_steps: The number of inference steps (default: 20)
  • samples_per_complex: The number of samples per complex (default: 10)

• URL: /inference/zip/
• Method: POST
• Content-Type: multipart/form-data
• Form Data:
  • zip_file: The zip file containing .pdb and .sdf files
  • config: JSON string of the inference configuration

• URL: /inference/status/{task_id}
• Method: GET
• Response:

  {
      "task_id": "your_task_id",
      "status": "Progress status or message"
  }

• URL: /inference/download/{task_id}
• Method: GET
• Response: A zip file containing the inference results.

1. Run the Normal Inference Test:

   python test_script.py

2. Run the Zip Inference Test:

   python test_script_zip.py

This project is licensed under the MIT License.