environment.yml

name: dash
channels:
  - defaults
  - conda-forge
  - pytorch
  - pyg
dependencies:
  #- sphinx_rtd_theme
  - python
  - numpy
  - m2r
  - conda-build
  - typing
  - pyarrow
  - mpmath
  - scipy
  #- nbsphinx
  - pytest
  - numba
  - pytorch
  - sympy
  - pandas
  #- sphinx
  - pyg>=2.2.0
  - rdkit
  - openff-toolkit=0.10.0
  - codecov
  - pandoc
  - pytest-cov
  - pytables
  - pip
  - pre-commit
  - ipykernel
  - py3dmol