environment.yml

name: druGUI
channels:
  - conda-forge
  - defaults
dependencies:
  - python=3.11
  - rdkit=2024.3.3
  - pandas=2.2.2
  - numpy=1.26.4
  - scikit-learn=1.5.0
  - autodock-vina=1.2.3
  - pip

  # ─── druGUI: fully self-contained ───────────────────────────────────────────
  # No MGLTools, no OpenBabel, no AutoDock Tools!
  # All ligand/receptor PDBQT preparation is handled internally by RDKit:
  #   • RDKit computes Gasteiger partial charges
  #   • RDKit generates 3D conformations (UFF optimization)
  #   • RDKit handles SDF → PDBQT conversion natively
  #
  # Optional (for GPU-accelerated scoring):
  #   • vina_split / split_openbabel for advanced workflows
  # ────────────────────────────────────────────────────────────────────────────
  - pip:
    - pdbfixer=1.9
    - openmm=8.1.2
    - mdtraj=1.9.9
    - pymol=3.0.0