An example of a successful Uni-Mol installation

Uni-Mol¶

Overview of installation¶

Rather than a tutorial, we provide here a case study of installing Uni-Mol on Ubuntu 22.04. There are many methods and configurations for installation, we will only provide one possible solution here. Before the installation of Uni-Mol, the NVIDIA GPUs should be correctly set up.

Here, some important configurations of my computer and working environment before installation are listed below:

System: Ubuntu 22.04
GPU*1: NVIDIA GeForce GTX 1070
Driver Version 536.23
CUDA 12.4
Anaconda Distribution

Finally, the environment configurations:

Rdkit==2022.9.3
Python==3.8
PyTorch==2.2.1

Installation of Uni-Mol¶

1 Create a Conda virtual environment¶

Conda virtual environments can avoid environment conflicts to a certain extent.

conda create -n YOUR_ENV_NAME python=3.8

Here, YOUR_ENV_NAME is set to unimol.

Then, activate the unimol environment.

conda activate unimol

2 Install RDKit¶

RDKit (version=2022.9.3) is required by Uni-Core, which can be installed with following command:

pip install rdkit-pypi==2022.9.3

3 Install PyTorch ¶

It is note that the current Uni-Core requires torch>=2.0.0 by default.

4 Install Uni-Core¶

Clone Uni-Core repository¶

git clone https://github.com/dptech-corp/Uni-Core

Install dependencies¶

pip install -r requirements.txt

Install Uni-Core¶

pip install .

5 Install Uni-Mol¶

Clone Uni-Mol repository¶

git clone https://github.com/dptech-corp/Uni-Mol.git

Download pretrained weights¶

cd Uni-Mol/unimol_tools/unimol_tools

wget https://github.com/dptech-corp/Uni-Mol/releases/download/v0.1/mol_pre_all_h_220816.pt
wget https://github.com/dptech-corp/Uni-Mol/releases/download/v0.1/mol_pre_no_h_220816.pt
wget https://github.com/dptech-corp/Uni-Mol/releases/download/v0.1/pocket_pre_220816.pt
wget https://github.com/dptech-corp/Uni-Mol/releases/download/v0.1/mof_pre_no_h_CORE_MAP_20230505.pt
wget https://github.com/dptech-corp/Uni-Mol/releases/download/v0.1/mp_all_h_230313.pt
wget https://github.com/dptech-corp/Uni-Mol/releases/download/v0.1/oled_pre_no_h_230101.pt

mkdir -p weights
mv *.pt weights/

cd ..

Install Uni-Mol¶

pip install -r requirements.txt
pip install scikit-learn
python setup.py install

Here, the package scikit-learn is probably forgotten in somewhere by the Uni-Mol developers. After installing Uni-Mol for the first time and trying to run it I was prompted with this missing package. Here, the version of scikit-learn installed is 1.3.2.