generative-virtual-screening/deploy/docker-compose.yaml at main · kkersten/generative-virtual-screening · GitHub

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version: '3'

services:
  alphafold:
    image: nvcr.io/nim/deepmind/alphafold2:1.0.0
    runtime: nvidia
    ports:
      - "8081:8000"
    volumes:
      - ${ALPHAFOLD2_CACHE:-~/.cache/nim/models}:/opt/nim/.cache/
    environment:
      - NGC_CLI_API_KEY=${NGC_CLI_API_KEY:?Error NGC_CLI_API_KEY not set}

  diffdock:
    image: nvcr.io/nim/mit/diffdock:1.2.0
    runtime: nvidia
    ports:
      - "8082:8000"
    volumes:
      - ${DIFFDOCK_CACHE:-~/.cache/nim}:/home/nvs/.cache/nim/models/

    environment:
      - NGC_CLI_API_KEY=${NGC_CLI_API_KEY:?Error NGC_CLI_API_KEY not set}
      - NVIDIA_VISIBLE_DEVICES=${DIFFDOCK_VISIBLE_DEVICES:-0}

  molmim:
    image: nvcr.io/nim/nvidia/molmim:1.0.0
    runtime: nvidia
    ports:
      - "8083:8000"
    volumes:
      - ${MOLMIM_CACHE:-~/.cache/nim}:/home/nvs/.cache/nim/models/
    environment:
      - NGC_CLI_API_KEY=${NGC_CLI_API_KEY:?Error NGC_CLI_API_KEY not set}