name: ck1310
channels:
  - conda-forge
  - veloxchem
dependencies:
  - python>=3.10
  - jupyterlab
  - jupyterlab-spellchecker
  - jupyterlab_code_formatter
  - black
  - isort
  - numpy
  - scipy
  - matplotlib
  - openmm
  - veloxchem
  - k3d
  - rdkit
  - py3dmol
  - mdtraj