env.yml

name: dockformer-venv
channels:
  - conda-forge
  - pytorch
dependencies:
  - python=3.9
#  - libgcc=7.2
  - setuptools=59.5.0
  - pip
  - numpy==1.21
  - scipy==1.7
#  - openmm=7.7
#  - pdbfixer
#  - cudatoolkit==11.3.*
  - lightning=2.*
  - biopython==1.79
  - PyYAML==5.4.1
  - requests
  - tqdm==4.62.2
  - typing-extensions
  - wandb==0.12.21
  - modelcif==0.7
  - awscli
  - ml-collections
  - aria2
  - rdkit
  - git
  - pytorch::pytorch=2.3.0
  - pip:
#      - torch==2.3.0 --index-url https://download.pytorch.org/whl/cu118
      - dm-tree==0.1.6
#      - git+https://github.com/NVIDIA/dllogger.git
      - gradio
      - gradio_molecule3d
      - numpy==1.21