melloddy_pipeline_env.yml

name: melloddy_pipeline
channels:
  - rdkit
  - defaults
  - conda-forge
  - pytorch
  - anaconda
dependencies:
  - mkl
  - mkl_random
  - numpy=1.20.1
  - openssl
  - pandas=1.3.3
  - python=3.8.2
  - rdkit=2021.03.5
  - scipy=1.7.1
  - sqlite
  - tqdm
  - nose2
  - pytest
  - scikit-learn=0.24.2
  - pytorch::pytorch=1.8.1
  - cudatoolkit=10.2.89
  - tensorboard
  - notebook
  - ipykernel
  - jupyterlab
  - ipykernel
  - matplotlib
  - seaborn
  - dask=2021.8.1
  - torchinfo=1.5.3
  - pip
  - pip:
    - pandera
    - pynvml==11.0.0