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RINDTI

rindti_test snakemake_test pre-commit.ci status codecov

This repository aims to simplify the drug-target interaction prediction process which is based on protein residue interaction networks (RINs)

Overview

The repository aims to go from a simple collections of inputs - structures of proteins, interactions data on drugs to a fully-function GNN model

Installation

  1. clone the repository with git clone https://github.com/ilsenatorov/rindti
  2. change in the root directory with cd rindti
  3. (Optional) install mamba with conda install -n base -c conda-forge mamba
  4. create the conda environment with mamba env create -f workflow/envs/main.yaml (might take some time)
  5. activate the environment with conda activate rindti
  6. Test the installation with pytest

Documentation

Check out the documentation to get more information.

Contributing

If you would like to contribute to the repository, please check out the contributing guide.