environment.yml

name: diffdock-pocket
channels:
  - nvidia
  - pytorch
  - pyg
  - defaults
  - conda-forge
dependencies:
  - python=3.9
  - pip=23.3.1
  - pytorch=1.13.1
  - torchvision=0.14.1
  - torchaudio=0.13.1
  - pytorch-cuda=11.7
  - pyg=2.4.0
  - pytorch-scatter=2.1.0
  - pytorch-sparse=0.6.17
  - pytorch-cluster=1.6.1
  - pytorch-spline-conv=1.2.2
  - openmm=8.1.1
  - openmmforcefields=0.11.2
  - openff-forcefields=2023.11.0
  - openff-interchange=0.3.18
  - openff-toolkit=0.14.5
  - pdbfixer=1.9
  - pip:
    - e3nn==0.5.1
    - PyYAML==6.0.1
    - rdkit==2023.3.3
    - pandas==2.1.1
    - biopython==1.81
    - networkx==3.2
    - spyrmsd==0.6.0
    - scipy==1.11.3
    - fair-esm[esmfold]==2.0.0
    - dllogger @ git+https://github.com/NVIDIA/dllogger.git
    - openfold @ git+https://github.com/aqlaboratory/openfold.git@4b41059694619831a7db195b7e0988fc4ff3a307