environment.yml

name: teachopencadd
channels:
  # rdkit
  # rdkit channel was commented by XJM due to new channel priority default setting of conda, after conda version 4.14
  # samoturk # XJM commented  2023.11 since no protein visualization needed in course
  - conda-forge
  - defaults
dependencies:
  # most of the fixed conda package versions are elevated by XJM except for rdkit
  - python=3.6.7
  - pip
  - notebook==6.3.0 # XJM added 2025.01 since I want old classical interface
  # - jupyter # XJM commented 2025.01 since I want old classical interface
  # XJM tried rdkit version 2019.03.01 and 2021.03.5, but both have some small issue when running T3
  - rdkit=2020.03.1
  - pandas
  # pymol # XJM commented  2023.11 since no protein visualization needed in course
  # pmw # XJM commented  2023.11 since no protein visualization needed in course
  - scikit-learn
  - seaborn
  # wand # XJM commented  2023.11 since no protein visualization needed in course
  - pip:
    - chembl_webresource_client==0.10.5
    # - biopandas==0.2.5 # XJM commented  2024.01 since not used in course
    # - pypdb==1.300     # XJM commented  2024.01 since not used in course
    - prince==0.2.6
    - nbautoeval==1.7.0