environment.yml

name: dockm8_test
channels:
 - conda-forge
 - defaults
dependencies:
  - ipykernel=6.29.5
  - ipython=8.27.0
  - jupyter_client=8.6.3
  - jupyter_core=5.7.2
  - joblib=1.4.2
  - matplotlib-base=3.9.2
  - matplotlib-inline
  - molvs=0.1.1
  - numpy
  - openbabel=3.1.1
  - pandas=2.1.4
  - py-xgboost=2.1.1
  - python=3.10
  - scikit-learn
  - scikit-learn-extra
  - scipy
  - seaborn
  - spyrmsd
  - xgboost
  - chembl_structure_pipeline=1.2.0
  - rdkit=2023.09
  - biopandas=0.5.1
  - pip
  - docopt
  - pip:
    - streamlit
    - biopython==1.79    
    - espsim==0.0.1
    - meeko==0.5.1
    - oddt==0.7
    - posebusters==0.3.1
    - prody==2.4.1
    - Pebble==5.0.7
    - redo
    - MDAnalysis
    - tensorflow==2.15
    - tqdm
    - --extra-index-url https://download.pytorch.org/whl/cpu
    - torch==2.2.0
    - torch-cluster==1.6.3
    - torch-geometric==2.6.0
    - torch-scatter==2.1.2
    - torch-sparse==0.6.18
    - torch-spline-conv==1.2.2
    - --extra-index-url https://data.dgl.ai/wheels/torch-2.2/repo.html
    - dgl