Moreza009/BAPULM

BAPULM: Binding Affinity Prediction Using Language Models

Welcome to the BAPULM repository! This repository corresponds to the prediction of protein-ligand complex binding affinity.

Getting Started

1. Clone the Repository: Run the following command in your terminal:

   git clone https://github.com/radh55sh/BAPULM.git
   cd BAPULM
   

2. Install the required packages: Using conda:

     conda create --name bapulm-env python=3.10
     conda activate bapulm-env
     pip install -r requirements.txt
   

3. Download the datset: Download the prottrans_molformer dataset from the Hugging Face Platform and place it in the data/ directory.

4. To train the model and inference: First, train the model, and furthermore, to do inference on the model, download the model parameters from the Hugging Face Platform and place it in the data/ directory.

   python main.py # To train the model
   python inference.py # To perform inference