AIDrugDesign.yml

name: AIDrugDesign
channels:
  - conda-forge
  - defaults
dependencies:
  - python>=3.8
  - pip
  - jupyterlab>=3
  - jsonschema>=4.3.0
  - teachopencadd=2023.05.1
  - nglview>=3
  - ipywidgets<=7.75
  - jupyter_client<=7.4.9
  - numpy<1.24
  - scikit-learn
  - 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
  - pdbfixer
  - tqdm
  - lxml
  - kissim
  - pytest
  - pytest-xdist
  - pytest-cov
  - nbval
  - shyaml
  - jinja2==3.0.3
  - sphinx
  - sphinx-material
  - nbsphinx
  - recommonmark
  - sphinx-autodoc-typehints
  - sphinx-copybutton
  - sphinx-gallery
  - autodocsumm
  - pip:
      - black-nb
      - nbsphinx-link
      - sphinxext-opengraph
      - deepchem