Installation

This guide provides detailed instructions for installing PandaDock.

System Requirements

Minimum Requirements (CPU Only)

  • Operating System: Linux, macOS, or Windows (WSL2)

  • Python: 3.8 or higher

  • RAM: 8 GB minimum, 16 GB recommended

  • Disk Space: 5 GB for installation

Recommended Requirements (GPU Acceleration)

  • GPU: NVIDIA GPU with CUDA Compute Capability 6.0+

  • CUDA: Version 11.0 or higher

  • GPU Memory: 4 GB minimum, 8+ GB recommended

  • NVIDIA Driver: Latest stable version

Quick Install (CPU Only)

git clone https://github.com/pritampanda15/PandaDock.git
cd PandaDock
pip install -e .

GPU-Accelerated Installation

git clone https://github.com/pritampanda15/PandaDock.git
cd PandaDock
pip install -e .

# Install CUDA support
pip install cupy-cuda11x  # For CUDA 11
# OR
pip install cupy-cuda12x  # For CUDA 12

Verify Installation

pandadock --version
pandadock list-algorithms

You should see the version information and list of available algorithms.