Installation¶
This document explains how to install torch-molecule and any extra packages you may need.
Installation Steps¶
Follow these steps in order.
Create a Conda Environment¶
conda create --name torch_molecule python=3.11.7
conda activate torch_molecule
a. Install via pip¶
pip install torch-molecule
b. Install from Source (Latest Version)¶
git clone https://github.com/liugangcode/torch-molecule
cd torch-molecule
Then install:
pip install .
c. Editable Installation for Development¶
To work on the code directly, install in “editable” mode.
Clone the repository (if you have not already):
git clone https://github.com/liugangcode/torch-molecule cd torch-molecule
Install the dependencies:
pip install -r requirements.txt
Install in editable mode:
pip install -e .
Additional Packages¶
Some models require extra libraries. Install these packages if you use the corresponding model:
Model |
Required Package |
|---|---|
HFPretrainedMolecularEncoder |
transformers |
BFGNNMolecularPredictor |
torch-scatter |
GRINMolecularPredictor |
torch-scatter |