Getting Started

Installation

Install the official MolHub SDK for your language of choice.

Python#

Python 3.10+ is required. Install with pip or your preferred package manager.

bash

pip install pymolhub
# or
uv pip install pymolhub
# or
poetry add pymolhub

Node.js 18+ is required.

bash

npm install @molhub/sdk
# or
pnpm add @molhub/sdk
# or
yarn add @molhub/sdk

The molhub CLI ships with the Python package:

bash

molhub --help
molhub docking submit --receptor 1M17 --smiles 'CC(=O)Oc1ccccc1C(=O)O'

python

import pymolhub
print(pymolhub.__version__)  # → 0.4.2