🧬 Attribution Pipeline — Execution Guide

This repository computes atomic-level attribution scores for Drug–Target Interaction (DTI) models using multiple explainability methods (Integrated Gradients, Input × Gradient, Guided Backpropagation, and Gradient SHAP).

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⚙️ Setup

To set up the environment, make sure Conda or Miniforge is installed. Then create and activate the environment from the provided file:

1. Activate the environment

   conda env create -f environment.yml
   conda activate rindti
   

2. To execute the attribution pipeline:

   snakemake -s attribution_pipeline/Snakefile --cores 1