Installation

Install

pytorch is required, please install pytorch according to your environment. if you are using cuda, please install pytorch with cuda. More details can be found at https://pytorch.org/get-started/locally/
currently, rdkit needs with numpy<2.0.0, please install rdkit with numpy<2.0.0.

Option 1: Installing from PyPi (Recommended)

pip install unimol_tools

We recommend installing huggingface_hub so that the required unimol models can be automatically downloaded at runtime! It can be install by

pip install huggingface_hub

huggingface_hub allows you to easily download and manage models from the Hugging Face Hub, which is key for using Uni-Mol models.

Option 2: Installing from source

## Dependencies installation
pip install -r requirements.txt

## Clone repository
git clone https://github.com/deepmodeling/Uni-Mol.git
cd Uni-Mol/unimol_tools

## Install
python setup.py install

Models in Huggingface

The Uni-Mol pretrained models can be found at dptech/Uni-Mol-Models.

If the download is slow, you can use other mirrors, such as:

export HF_ENDPOINT=https://hf-mirror.com

Setting the HF_ENDPOINT environment variable specifies the mirror address for the Hugging Face Hub to use when downloading models.

Bohrium notebook

Uni-Mol images can be avaliable on the online notebook platform Bohirum notebook.