# Installation Guide:
# Due to complex dependencies, especially for PyTorch and DGL with CUDA,
# it is highly recommended to install packages in the following order.

# 1. Install PyTorch using conda for proper CUDA support:
# conda install pytorch==1.12.1 torchvision==0.13.1 torchaudio==0.12.1 cudatoolkit=11.3 -c pytorch

# 2. Install DGL using pip, pointing to the correct wheel for your CUDA version:
# pip install dgl==1.0.2 -f https://data.dgl.ai/wheels/cu113/repo.html --no-deps

# 3. Install the remaining packages from this file:
# pip install -r requirements.txt

# --- Core dependencies ---
numpy
pandas
packaging
PyYAML
pydantic
scipy
matplotlib
rdkit-pypi
networkx
psutil
tqdm
dataloader
scikit-learn
bio

