idpp_workflow/environment.yml at master · pnnl/idpp_workflow · GitHub

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name: idpp
channels:
  - conda-forge
  - bioconda
  - rdkit
  - pytorch
  - pyg
  - nvidia
  - dglteam
  - defaults
dependencies:
  - python ==3.10
  - cython
  - flask>=1.1.2
  - gunicorn>=20.0.4
  - hyperopt>=0.2.3
  - ipykernel
  - keras
  - lxml
  - mamba
  - matplotlib
  - numpy>=1.18.1
  - pandas
  - pytables
  - openbabel
  - openpyxl
  - rdkit>=2020.03.1.0
  - snakemake
  - statsmodels
  - tabulate
  - tensorflow
  - scikit-learn>=0.22.2.post1
  - scipy>=1.4.1
  - seaborn
  - tensorboardX>=2.0
  - tqdm>=4.45.0
  - umap-learn
  - xlrd

  # ms-pred / graff-ms
  - pyteomics
  - conda-forge::python-graphviz
  - conda-forge::pygraphviz
  # - pytorch-lightning
  # - einops
  # - ray-tune
  # - boost
  # - cudnn  # for cuda
  - pip
  - pip:
    # - tensorflow-macos==2.9  # only needed for mac systems
    - ms_entropy