Demonstration Service for OpenAD

This is a demonstration service for OpenAD.
It uses RDKit to calculate the number of atoms for a given SMILES input.

Working with Services

• To see how to use this service, jump to Using this Service below
• For a hand-on example, check out our Colab Demo
• For more details, read the documentation

Using the Built-in Version

You can spin up this model from within OpenAD by running the command below.
Further instructions will be displayed.

Don't forget to prepend %openad when doing this from a Jupyter Notebook.

model service demo

Deploying this Service

The easiest way to deploy this service is with Docker or Podman.
For more detailed instructions and other options, read the documentation.

1. Clone this repository

   git clone https://github.com/acceleratedscience/openad-service-demo

2. Set the repo as your working directory

   cd openad-service-demo

3. Build the docker image

   docker build -t openad_service_demo .

4. Create the docker container:

   docker run -p 9000:8080 -d openad_service_demo
   

   • We map it to port 9000 with -p 9000:8080
   • We detach it with -d so the process exits once the service is set up

The service should now be running at localhost:9000

Using this Service

1. Launch OpenAD

   openad

2. Catalog the service

   catalog model service from remote 'http://localhost:9000' as demo_service

3. See the available commands for this service:

   demo_service ?

4. Use the service

   demo_service get molecule property num_atoms for CC

   demo_service get molecule property num_atoms for NCCc1c[nH]c2ccc(O)cc12