File size: 1,136 Bytes
15c5ffb | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 | ## 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:
```bash
git clone https://github.com/radh55sh/BAPULM.git
cd BAPULM
2. **Install the required packages:**
Using conda:
```bash
conda create --name bapulm-env python=3.10
conda activate bapulm-env
pip install -r requirements.txt
4. **Download the datset:**
Download the prottrans_molformer dataset from the [Hugging Face Platform](https://huggingface.co/datasets/radh25sh/BAPULM/tree/main) and place it in the data/ directory.
5. **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](https://huggingface.co/datasets/radh25sh/BAPULM/tree/main) and place it in the data/ directory.
```bash
python main.py # To train the model
python inference.py # To perform inference
|