install_require.sh

#!/bin/bash

# Set non-interactive frontend
export DEBIAN_FRONTEND=noninteractive

# Create a new conda environment
# conda create -n deploy_plymdit_t2 python=3.8 -y

# Activate the environment
conda activate deploy_plymdit

# Install packages using pip
pip install pyarrow pandas joblib scikit-learn==1.3.1

pip install rdkit=='2023.9.6'

# Install PyTorch with CUDA support
pip install torch==2.1.0 --index-url https://download.pytorch.org/whl/cu118

# Install PyTorch Geometric
pip install torch_geometric
# Install PyTorch Geometric optional dependencies
### here match the version of pytorch==2.1.0
pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.1.0+cu118.html

pip install transformers datasets huggingface_hub

pip install gradio imageio

echo "deploy_plymdit environment setup complete!"

# pyg_lib -f https://data.pyg.org/whl/torch-2.1.0+cu118.html