nvidia/molmim

RUN ANYWHERE

MolMIM performs controlled generation, finding molecules with the right properties.

Drug Discovery
Molecule Generation
Drug Discovery
API Reference

By running the below commands, you accept the NVIDIA AI Enterprise Terms of Use and the NVIDIA Community Models License.

Pull and run nvidia/molmim-generate using Docker (this will download the full model and run it in your local environment)

$ docker login nvcr.io
Username: $oauthtoken
Password: <PASTE_API_KEY_HERE>

Pull and run the NVIDIA NIM with the command below. This will download the optimized model for your infrastructure.

export NGC_API_KEY=<PASTE_API_KEY_HERE>
export LOCAL_NIM_CACHE=~/.cache/nim
mkdir -p "$LOCAL_NIM_CACHE"
docker run -it --rm \
    --runtime=nvidia \
    -e NVIDIA_VISIBLE_DEVICES=0 \
    -e NGC_API_KEY=$NGC_API_KEY \
    --shm-size=2G \
    --ulimit memlock=-1 \
    --ulimit stack=67108864 \
    -p 8000:8000 \
    nvcr.io/nim/nvidia/molmim:1.0.0

You can now make a local API call using this curl command:

accept_header='Accept: application/json'
content_type_header='Content-Type: application/json'

data='{
  "algorithm": "CMA-ES",
  "num_molecules": 10,
  "property_name": "QED",
  "minimize": false,
  "min_similarity": 0.3,
  "particles": 20,
  "iterations": 3,
  "smi": "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](NC(=O)N(CC)CC)CN2C)c34"
}'

response=$(curl --silent -i -w "
%{http_code}" --request POST \
  --url http://localhost:8000/generate \
  --header "$authorization_header" \
  --header "$accept_header" \
  --header "$content_type_header" \
  --data "$data"
)

echo "$response"

For more details on getting started with this NIM, visit the NVIDIA NIM Docs.