name: teachopencadd
channels:
  - conda-forge
  - defaults
dependencies:
  - python>=3.8
  - pip
  - jupyterlab>=3
  # Workaround for jupyterlab, see https://github.com/volkamerlab/teachopencadd/issues/310
  - jsonschema>=4.3.0
  - nglview>=3
  # Workaround for nglview, see https://github.com/volkamerlab/teachopencadd/issues/262
  - ipywidgets<=7.75
  - jupyter_client<=7.4.9
  # New numpy version 1.2.4 too young, e.g. caused
  # https://github.com/volkamerlab/teachopencadd/issues/299
  - numpy<1.24
  - scikit-learn
  # API changed after v2.6, see https://github.com/volkamerlab/teachopencadd/issues/265
  - tensorflow<=2.6
  - seaborn
  - matplotlib-venn
  - bravado
  - requests
  - requests-cache
  - redo
  - suds-community
  - beautifulsoup4
  - chembl_webresource_client
  - pypdb
  - biopython<=1.77
  - biopandas
  - rdkit
  - openbabel
  - opencadd
  - biotite>=0.34.0
  - smina
  - mdanalysis>=1.0.0
  - mdtraj
  - plip
  - openmm
  - mkl < 2022
  - pytorch::pytorch==1.13.0
  #- pyg::pyg==2.2.0  # installed manually for now
  # Dependency not included, see https://github.com/volkamerlab/teachopencadd/issues/313
  # - openmmforcefields
  - pdbfixer
  - tqdm
  - lxml
  - kissim
  ## CI tests
  - pytest
  - pytest-xdist
  - pytest-cov
  - nbval
  - shyaml
  # Workaround for https://github.com/sphinx-doc/sphinx/issues/10289
  - jinja2==3.0.3
  ## Docs
  - sphinx
  - sphinx-material
  - nbsphinx
  - recommonmark
  - sphinx-autodoc-typehints
  - sphinx-copybutton
  - sphinx-gallery
  - autodocsumm
  - pip:
      - black-nb
      - nbsphinx-link
      - sphinxext-opengraph
      - deepchem
      # TeachOpenCADD itself
      - ../