gneprop/environment.yml at main · Genentech/gneprop · GitHub

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name: gneprop
channels:
  - pytorch
  - nvidia
  - pyg
  - dglteam/label/cu121
  - conda-forge
  - nodefaults
dependencies:
  - python=3.11.5
  - pytorch=2.0.1
  - pytorch-cuda=12.1
  - h5py==3.9.0
  - pyg==2.4.0
  - dgl==2.0.0.cu121
  - pandas==2.2.2
  - nb_conda_kernels
  - jupyterlab
  - pip
  - pip:
    - rdkit==2023.3.2
    - dgllife==0.3.2
    - torchdata==0.7.1
    - pydantic==1.10.15
    - torchsampler==0.1.2
    - torchvision==0.17.1
    - torcheval==0.0.7
    - pytorch-lightning==1.9.5
    - lightning-bolts==0.7.0
    - ray==2.7.0rc0
    - ray[tune]
    - ray[default]
    - ax-platform==0.3.7
    - async-timeout==4.0.3
    - captum==0.7.0
    - wandb==0.16.4
    - matplotlib==3.8.3
    - omegaconf==2.3.0
    - git+https://github.com/bp-kelley/descriptastorus
    - ipykernel
    - umap-learn
    - seaborn
    - pyarrow
    - Cython==3.0.11