pendingai 0.0.1

Pending AI CLI Cheminformatics Platform tool

Pending.ai CLI

Owner: @JBercich

Command-line tool for using the Pending.ai Cheminformatics Platform.

• retro - Molecule retrosynthesis using machine-learning MCTS inference for generating synthesis routes.

Getting Started

[!NOTE] The pending.ai CLI will soon be available on PyPi.

Build from Source

The CLI tool can be built using the poetry build tool. Clone the repository locally and install the package for immediate use.

git clone https://github.com/pendingai/pendingai-cli.git
cd pendingai-cli
pip install poetry
poetry build
poetry install

The CLI can be used by now running pendingai --help to display the available commands.

pendingai --version
> 0.0.1

Authenticating the Client

[!WARNING] To authenticate against different environments, use pendingai --env <envname> login to generate access tokens for different authenticate tenants.

Authorised platform access requires a valid set of user credentials. You can register a device code using pendingai login to retrieve and cache an access token to use the different services.

Retrosynthesis Platform

pendingai retro --help

The Pending.ai retrosynthesis service requires authentication credentials with attached billing information to submit query molecules for synthesis. You will be notified if the billed query request fails with no charge.

Below are some typical use cases:

# Inspect available engines and libraries for synthesis requests
pendingai retro engines
pendingai retro libraies

# Submit a query molecule and inspect the results
pendingai retro query --smi <molecule>
pendingai retro status --id <query-id>
pendingai retro view --id <query-id> --json > result.json

# Submit a file batch of results
pendingai retro query --batch-file <smi-filepath>
pendingai retro status --batch-file <ids-filepath>
pendingai retro view --batch-file <ids-filepath> --json > results.json