environment/environment.yml

name: docking_pipeline
channels:
  - conda-forge
dependencies:
  - python=3.11
  - numpy
  - pandas
  - scipy
  - scikit-learn
  - xgboost
  - pyyaml
  - pydantic
  - rich
  - typer
  - pyarrow
  - joblib
  - biopython
  - rdkit
  - networkx
  - matplotlib
  - tqdm
  - requests
  - pytest
  - pip
  - pip:
      - typing-extensions>=4.10