Quickstart Guide

1. Pull the NIM container with the following command.

docker pull nvcr.io/nim/nvidia/molmim:1.0.0

2. Run the NIM container with the following command.

docker run --rm -it --name molmim --runtime=nvidia \
    -e CUDA_VISIBLE_DEVICES=0 \
    -e NGC_CLI_API_KEY \
    -p 8000:8000 \
    nvcr.io/nim/nvidia/molmim:1.0.0

This command starts the NIM container and exposes port 8000 for the user to interact with the NIM.

3. Open a new terminal, leaving the current terminal open with the launched service.

4. In the new terminal, wait until the health check end point returns {"status":"ready"} before proceeding. This can take a couple of minutes. You can use the following command to query the health check.

curl -X 'GET' \
    'http://localhost:8000/v1/health/ready' \
    -H 'accept: application/json'

5. Run inference to get the embeddings of a molecule from its SMILES string representation and save the output to output.json using the following command.

curl -X 'POST' \
    'http://localhost:8000/embedding' \
    -H 'accept: application/json' \
    -H 'Content-Type: application/json' \
    -d '{"sequences": ["CC(Cc1ccc(cc1)C(C(=O)O)C)C"]}' > output.json

6. View the outputs. You can use the cat tool print the outputs to the command line as with the following command.

cat output.json

However, we recommend installing jq, a command-line tool that can format JSON for improved readability. You can use jq to visualize the output from the file:

jq . output.json

or you can pipe the output directly to jq as in the following command:

curl -X 'POST' \
    'http://localhost:8000/embedding' \
    -H 'accept: application/json' \
    -H 'Content-Type: application/json' \
    -d '{"sequences": ["CC(Cc1ccc(cc1)C(C(=O)O)C)C"]}' > output.json