Skip to content

Installation

We recommend using Conda for dependency management.

Prerequisites

  • Python >= 3.8
  • PyTorch >= 2.0 (with CUDA if available)
  • RDKit
  • Weights & Biases
  • scikit-learn, numpy, pandas, seaborn, matplotlib

Setup

# Linux
conda env create --file=environments/environment_linux.yml
conda activate uqdd-env

# Windows
# If the above fails, try the _conda variant
conda env create --file=environments/environment_windows.yml
conda activate uqdd-env

Notes:

  • If environments/environment_{OS}.yml gives an error, use the files with the _conda suffix (e.g., environments/environment_linux_conda.yml).
  • For GPU support, install PyTorch with the appropriate CUDA version per https://pytorch.org/get-started/locally/.
  • If issues arise, open an issue following CONTRIBUTING.md.