environment.yaml

name: virtual-human-chc-mole
channels:
  - pytorch
  - nvidia
  - rmg
  - conda-forge
  - rdkit
  - defaults
dependencies:
  - python=3.10
  - pytorch=2.9.1
  - pytorch-cuda=11.8
  - rdkit=2022.3.3
  - numpy=1.24.3
  - pip
  - pip:
    - xgboost==1.6.2
    - pandas>=2.1
    - PyYAML==6.0.1
    - torch_geometric==2.5.0
    - openpyxl==3.1.5
    - pubchempy==1.0.4
    - matplotlib==3.7.5
    - seaborn==0.13.2
    - tqdm==4.67.1
    - umap-learn==0.5.5
    - huggingface_hub==0.36.0
    - tensorflow==2.13.0
    - array_record==0.4.0
    - tfds-nightly==4.9.2.dev202308090034
    - mole_package==0.1.2
    - scikit-learn==1.7.2