Cheminformatics

Cheminformatics resource is a collection of scripts and configuration to bringing up Cheminformatices application. The application itself requires two images available at NGC:

• Cheminformatics
• MegaMolBART gRPC Service

Please refer documentation at Cheminformatics image for features.

Pre-reqs

• Ubuntu 18.04 or better
• Pascal, Volta, Turing, or an NVIDIA Ampere architecture-based GPU.
• Nvidia Driver
• Docker
• Nvidia Docker runtime

Please refer Recommendations for Cloud Provisioning section for suggested images in cloud platforms.

Setup

• Please download the file and extract or execute the following command to get the resource.

ngc registry resource download-version "nvidia/clara/cheminformatics:0.1.5"

• Execute the following commands to start the tool.

chmod +x launch
./launch

Initial setup will be slow because the tool will download ChEMBLE Database(v27) and the models used in the application.

Please use .env file to change SUBNET and IP's used by the container. docker-compose is used to orchestrate the containers.

Recommendations for Cloud Provisioning

The following are some recommendations while provisioning in the cloud:

Google Cloud

Marketplace Image: NVIDIA GPU-Optimized Image for Deep Learning, ML & HPC

Please make sure the user is added to docker group. Rebooting the instance may be required.

AWS

Community AMI: Deep Learning AMI GPU CUDA 11.1.1 (Ubuntu 20.04)