This repository aims to simplify the drug-target interaction prediction process which is based on protein residue interaction networks (RINs)
The repository aims to go from a simple collections of inputs - structures of proteins, interactions data on drugs to a fully-function GNN model
- clone the repository with
git clone https://github.com/ilsenatorov/rindti - change in the root directory with
cd rindti - (Optional) install mamba with
conda install -n base -c conda-forge mamba - create the conda environment with
mamba env create -f workflow/envs/main.yaml(might take some time) - activate the environment with
conda activate rindti - Test the installation with
pytest
Check out the documentation to get more information.
If you would like to contribute to the repository, please check out the contributing guide.