DimeReaction

How to Install

Clone the repo via git clone https://github.com/kspieks/DimeReaction.git
Create the conda environment via conda env create -f environment.yml and install PyTorch with the desired CUDA version
Install PyTorch-Geometric
Install the project in editable mode via pip install -e .

Name		Name	Last commit message	Last commit date
Latest commit History 32 Commits
data		data
features		features
final_model		final_model
model		model
utils		utils
.gitignore		.gitignore
README.md		README.md
environment.yml		environment.yml
predict.py		predict.py
setup.py		setup.py
train.py		train.py