name: chemCPA
channels:
  - pytorch
  - defaults
  - conda-forge
dependencies:
  - python=3.9
  - adjusttext
  - matplotlib
  - numpy
  - pandas
  - scanpy
  - scipy
  - seaborn
  - scikit-learn
  - submitit
  - jupyter
  - jupytext
  - pytorch::pytorch=1.12.1
  - cudatoolkit=11.3
  - lightning
  - torchmetrics
  - h5py
  - dglteam::dgl-cuda11.3
  - deepchem
  - rdkit=2021.09.2
  - pytest
  - pre-commit
  - seml
  - py-spy
  - fastparquet
  - wandb
  - hydra-core
  # UMAP
  - umap-learn
  - datashader
  - bokeh
  - holoviews
  - colorcet
  - scikit-image
  - pip
  - pip:
      - pyarrow
      - tensorflow
      - dgllife
      - scgen
      - wandb